 Home > Encyclopedia > (8S,9R)-8,9-Dihydro-8-[1-methyl-1-(3-methyl-1-oxobutoxy)ethyl]-2-oxo-2H-furo[2,3-h]-1-benzopyran-9-yl 3-methylbutanoate

(8S,9R)-8,9-Dihydro-8-[1-methyl-1-(3-methyl-1-oxobutoxy)ethyl]-2-oxo-2H-furo[2,3-h]-1-benzopyran-9-yl 3-methylbutanoate

(8S,9R)-8,9-Dihydro-8-[1-methyl-1-(3-methyl-1-oxobutoxy)ethyl]-2-oxo-2H-furo[2,3-h]-1-benzopyran-9-yl 3-methylbutanoate structure

CAS No:
1892-56-4
Formula:
C24H30O7
Chemical Name:
(8S,9R)-8,9-Dihydro-8-[1-methyl-1-(3-methyl-1-oxobutoxy)ethyl]-2-oxo-2H-furo[2,3-h]-1-benzopyran-9-yl 3-methylbutanoate
Synonyms:
Butanoic acid,3-methyl-,(8S,9R)-8,9-dihydro-8-[1-methyl-1-(3-methyl-1-oxobutoxy)ethyl]-2-oxo-2H-furo[2,3-h]-1-benzopyran-9-yl ester;Isovaleric acid,diester with 8,9-dihydro-9-hydroxy-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]-1-benzopyran-2-one,(8S,9R)-;Butanoic acid,3-methyl-,8,9-dihydro-8-[1-methyl-1-(3-methyl-1-oxobutoxy)ethyl]-2-oxo-2H-furo[2,3-h]-1-benzopyran-9-yl ester,(8S-cis)-;Athamantin;2H-Furo[2,3-h]-1-benzopyran-2-one,8,9-dihydro-9-hydroxy-8-(1-hydroxy-1-methylethyl)-,diisovalerate;2H-Furo[2,3-h]-1-benzopyran,butanoic acid deriv.;(8S,9R)-8,9-Dihydro-8-[1-methyl-1-(3-methyl-1-oxobutoxy)ethyl]-2-oxo-2H-furo[2,3-h]-1-benzopyran-9-yl 3-methylbutanoate;5794-17-2

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Description

Athamantin is a furanocoumarin.

(8S,9R)-8,9-Dihydro-8-[1-methyl-1-(3-methyl-1-oxobutoxy)ethyl]-2-oxo-2H-furo[2,3-h]-1-benzopyran-9-yl 3-methylbutanoate Basic Attributes

Molecular Weight：

430.497

Exact Mass：

430.49

UNII：

N64VN7M7WB

DSSTox ID：

DTXSID30172320

Characteristics

PSA：

88.1

XLogP3：

4.55230

Density：

1.2g/cm3

Melting Point：

58-60 °C @ Solvent: Ligroine

Boiling Point：

508.6ºC at 760mmHg

Flash Point：

217.4ºC

Refractive Index：

1.548

Specific rotation：

D20 +88° (c = 1.145 in glacial acetic acid); 22546 +129° (c = 0.5575 in methanol); 21546 +73.9° (c = 1.024 in chloroform)

Computed Properties

Molecular Weight:430.5
XLogP3:4.5
Hydrogen Bond Acceptor Count:7
Rotatable Bond Count:9
Exact Mass:430.19915329
Monoisotopic Mass:430.19915329
Topological Polar Surface Area:88.1
Heavy Atom Count:31
Complexity:723
Defined Atom Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of (8S,9R)-8,9-Dihydro-8-[1-methyl-1-(3-methyl-1-oxobutoxy)ethyl]-2-oxo-2H-furo[2,3-h]-1-benzopyran-9-yl 3-methylbutanoate

Description
Basic Attributes
Characteristics
Computed Properties
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(8S,9R)-8,9-Dihydro-8-[1-methyl-1-(3-methyl-1-oxobutoxy)ethyl]-2-oxo-2H-furo[2,3-h]-1-benzopyran-9-yl 3-methylbutanoate

SDS

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