(3S,11E)-14-hydroxy-16-methoxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione

HCID 7076366

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Basic information

CAS: 10503-11-4
Standard SMILES: COc1cc(O)cc2c1C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/2
InChIKey: ICQQTCYRFZNFGZ-GBVBUYCNSA-N
Molecular formula: C19H24O5
Average molar mass: 332.4 g/mol
Monoisotopic mass: 332.16237386

Names & identifiers

Preferred name: (3S,11E)-14-hydroxy-16-methoxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione
IUPAC: (4S,12E)-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione

Names & synonyms

(3S,11E)-14-hydroxy-16-methoxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dioneDTXSID601111539(S,E)-14-hydroxy-16-methoxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-benzo[c][1]oxacyclotetradecine-1,7(8H)-dioneSTK004796AKOS00359952110503-11-4(3S,11E)-3,4,5,6,9,10-Hexahydro-14-hydroxy-16-methoxy-3-methyl-1H-2-benzoxacyclotetradecin-1,7(8H)-dione

Database identifiers

CAS: 10503-11-4
PubChem CID: 7076366
DTXSID: DTXSID601111539
Nikkaji: J1.572.693H

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 72.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 24
Formal charge: 0
Complexity: 459

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