 Home > Encyclopedia > rel-(+)-Methyl (3E,3aR,4aR,6R,7R,7aR,9aR,9bR)-3-ethylidene-3,3a,4a,7,7a,9b-hexahydro-6-hydroxy-2-oxo-2H,6H-1,4,5-trioxadicyclopent[a,hi]indene-7-carboxylate

rel-(+)-Methyl (3E,3aR,4aR,6R,7R,7aR,9aR,9bR)-3-ethylidene-3,3a,4a,7,7a,9b-hexahydro-6-hydroxy-2-oxo-2H,6H-1,4,5-trioxadicyclopent[a,hi]indene-7-carboxylate

rel-(+)-Methyl (3E,3aR,4aR,6R,7R,7aR,9aR,9bR)-3-ethylidene-3,3a,4a,7,7a,9b-hexahydro-6-hydroxy-2-oxo-2H,6H-1,4,5-trioxadicyclopent[a,hi]indene-7-carboxylate structure

CAS No:
51820-82-7
Formula:
C15H16O7
Chemical Name:
rel-(+)-Methyl (3E,3aR,4aR,6R,7R,7aR,9aR,9bR)-3-ethylidene-3,3a,4a,7,7a,9b-hexahydro-6-hydroxy-2-oxo-2H,6H-1,4,5-trioxadicyclopent[a,hi]indene-7-carboxylate
Synonyms:
2H,6H-1,4,5-Trioxadicyclopent[a,hi]indene-7-carboxylic acid,3-ethylidene-3,3a,4a,7,7a,9b-hexahydro-6-hydroxy-2-oxo-,methyl ester,(3E,3aR,4aR,6R,7R,7aR,9aR,9bR)-rel-(+)-;2H,6H-1,4,5-Trioxadicyclopent[a,hi]indene-7-carboxylic acid,3-ethylidene-3,3a,4a,7,7a,9b-hexahydro-6-hydroxy-2-oxo-,methyl ester,(3E,3aα,4aβ,6β,7α,7aβ,9aR*,9bβ)-(+)-;rel-(+)-Methyl (3E,3aR,4aR,6R,7R,7aR,9aR,9bR)-3-ethylidene-3,3a,4a,7,7a,9b-hexahydro-6-hydroxy-2-oxo-2H,6H-1,4,5-trioxadicyclopent[a,hi]indene-7-carboxylate;Allamandin;NSC 251690

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Description

Allamandin is a terpene lactone.

rel-(+)-Methyl (3E,3aR,4aR,6R,7R,7aR,9aR,9bR)-3-ethylidene-3,3a,4a,7,7a,9b-hexahydro-6-hydroxy-2-oxo-2H,6H-1,4,5-trioxadicyclopent[a,hi]indene-7-carboxylate Basic Attributes

Molecular Weight：

308.284

Exact Mass：

308.28

Characteristics

PSA：

91.29000

Density：

1.48g/cm3

Boiling Point：

528.8ºC at 760mmHg

Flash Point：

201.4ºC

Refractive Index：

1.605

Drug Information

MeSH Entry Terms：

allamandin

Computed Properties

Molecular Weight:308.28
XLogP3:0.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:7
Rotatable Bond Count:2
Exact Mass:308.08960285
Monoisotopic Mass:308.08960285
Topological Polar Surface Area:91.3
Heavy Atom Count:22
Complexity:609
Defined Atom Stereocenter Count:7
Defined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of rel-(+)-Methyl (3E,3aR,4aR,6R,7R,7aR,9aR,9bR)-3-ethylidene-3,3a,4a,7,7a,9b-hexahydro-6-hydroxy-2-oxo-2H,6H-1,4,5-trioxadicyclopent[a,hi]indene-7-carboxylate

Description
Basic Attributes
Characteristics
Drug Information
Computed Properties

rel-(+)-Methyl (3E,3aR,4aR,6R,7R,7aR,9aR,9bR)-3-ethylidene-3,3a,4a,7,7a,9b-hexahydro-6-hydroxy-2-oxo-2H,6H-1,4,5-trioxadicyclopent[a,hi]indene-7-carboxylate

SDS

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