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(4Z,4aR,7R,8aR)-4-Ethylidene-3,4,4a,7,8,8a-hexahydro-8-methylene-5-(1-methylethyl)-3-oxo-1H-2-benzopyran-7-yl (2E)-3-methyl-2-pentenoate

HCID 162933844
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Basic information

CAS
189389-03-5
Standard SMILES
C=C1[C@H](OC(=O)/C=C(\C)CC)C=C(C(C)C)[C@@H]2/C(=C/C)C(=O)OC[C@@H]12
InChIKey
DGIQURYKMOLFSK-PAXWMACESA-N
Molecular formula
C21H28O4
Average molar mass
344.4 g/mol
Monoisotopic mass
344.19875937

Names & identifiers

Preferred name
(4Z,4aR,7R,8aR)-4-Ethylidene-3,4,4a,7,8,8a-hexahydro-8-methylene-5-(1-methylethyl)-3-oxo-1H-2-benzopyran-7-yl (2E)-3-methyl-2-pentenoate
IUPAC
[(4Z,4aR,7R,8aR)-4-ethylidene-8-methylidene-3-oxo-5-propan-2-yl-1,4a,7,8a-tetrahydroisochromen-7-yl] (E)-3-methylpent-2-enoate

Names & synonyms

DTXSID701101686(4Z,4aR,7R,8aR)-4-Ethylidene-3,4,4a,7,8,8a-hexahydro-8-methylene-5-(1-methylethyl)-3-oxo-1H-2-benzopyran-7-yl (2E)-3-methyl-2-pentenoate189389-03-5

Database identifiers

CAS
189389-03-5
PubChem CID
162933844
DTXSID
DTXSID701101686

Properties

Computed structural properties

XLogP
4.1
Topological polar surface area
52.6 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
5
Heavy atoms
25
Formal charge
0
Complexity
663

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