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1-ethyl-4,5-dihydroxy-1-methyl-1a,3a,4,5,6,7-hexahydrocyclopropa[c][2]benzofuran-3-one

1-ethyl-4,5-dihydroxy-1-methyl-1a,3a,4,5,6,7-hexahydrocyclopropa[c][2]benzofuran-3-one structure

CAS No:
153609-96-2
Formula:
C12H18O4
Chemical Name:
1-ethyl-4,5-dihydroxy-1-methyl-1a,3a,4,5,6,7-hexahydrocyclopropa[c][2]benzofuran-3-one
Synonyms:
1(3H)-Isobenzofuranone,3-butylidene-4,5,6,7-tetrahydro-6,7-dihydroxy-,cis; 3-Btd-isobenzofuranone; 3-Butylidene-4,5,6,7-tetrahydro-6,7-dihydroxy-1(3H)-isobenzofuranone;

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1-ethyl-4,5-dihydroxy-1-methyl-1a,3a,4,5,6,7-hexahydrocyclopropa[c][2]benzofuran-3-one Basic Attributes

Molecular Weight：

226.26900

Exact Mass：

226.12050905

Characteristics

PSA：

66.76000

XLogP3：

0.45990

Density：

1.28g/cm3

Boiling Point：

444.8ºC at 760 mmHg

Flash Point：

175.1ºC

Refractive Index：

1.57

Vapor Pressure：

8.81E-10mmHg at 25°C

Drug Information

MeSH Entry Terms：

(3Z,6alpha,7alpha)-isomer of 3-butylidene-4,5,6,7-tetrahydro-6,7-dihydroxy-1(3H)-isobenzofuranone

Computed Properties

Molecular Weight:226.27
XLogP3:0.6
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:226.12050905
Monoisotopic Mass:226.12050905
Topological Polar Surface Area:66.8
Heavy Atom Count:16
Complexity:355
Undefined Atom Stereocenter Count:6
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 1-ethyl-4,5-dihydroxy-1-methyl-1a,3a,4,5,6,7-hexahydrocyclopropa[c][2]benzofuran-3-one

Basic Attributes
Characteristics
Drug Information
Computed Properties

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