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methyl 2-[(3R,4R)-4-[(1R,4aR,6S,8aR)-1-(furan-3-yl)-4a-hydroxy-8a-methyl-5-methylidene-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate

HCID 178665656
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Basic information

CAS
72153-11-8
Standard SMILES
C=C1[C@H]([C@@]2(C)C=CC(=O)OC(C)(C)[C@@H]2CC(=O)OC)CC[C@]2(C)[C@@H](c3ccoc3)OC(=O)C[C@@]12O
InChIKey
OWBQWSVPLPNAMN-OOGQTIAMSA-N
Molecular formula
C27H34O8
Average molar mass
486.6 g/mol
Monoisotopic mass
486.22536804

Overview

Cneorin R has been reported in Harrisonia abyssinica with data available.

Names & identifiers

Preferred name
methyl 2-[(3R,4R)-4-[(1R,4aR,6S,8aR)-1-(furan-3-yl)-4a-hydroxy-8a-methyl-5-methylidene-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate
IUPAC
methyl 2-[(3R,4R)-4-[(1R,4aR,6S,8aR)-1-(furan-3-yl)-4a-hydroxy-8a-methyl-5-methylidene-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate
English name
(3R,4R)-4-[(1R)-1β-(3-Furyl)-octahydro-4aα-hydroxy-8aβ-methyl-5-methylene-3-oxo-1H-2-benzopyran-6α-yl]-2,3,4,7-tetrahydro-2,2,4-trimethyl-7-oxooxepine-3-acetic acid methyl ester
Molecular formula
C27H34O8
Molecular weight
486.55

Names & synonyms

Cneorin R(3R,4R)-4-[(1R)-1β-(3-Furyl)-octahydro-4aα-hydroxy-8aβ-methyl-5-methylene-3-oxo-1H-2-benzopyran-6α-yl]-2,3,4,7-tetrahydro-2,2,4-trimethyl-7-oxooxepine-3-acetic acid methyl ester3-Oxepinacetic acid, 4-[(1R,4aR,6S,8aR)-1-(3-furanyl)octahydro-4a-hydroxy-8a-methyl-5-methylene-3-oxo-1H-2-benzopyran-6-yl]-2,3,4,7-tetrahydro-2,2,4-trimethyl-7-oxo-, methyl ester, (3R,4R)-

Database identifiers

CAS
72153-11-8
PubChem CID
101316905
Nikkaji
J18.679A

Properties

Computed structural properties

XLogP
2.7
Topological polar surface area
112 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
8
Rotatable bonds
5
Heavy atoms
35
Formal charge
0
Complexity
953

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Compound notes

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