(4aS,6aR,7R,8S,10aS,10bR)-7-hydroxy-4a,8-dimethyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one

C15H22O3 — CID 139590437

IUPAC(4aS,6aR,7R,8S,10aS,10bR)-7-hydroxy-4a,8-dimethyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one
SMILESC[C@H]1CC[C@H]2[C@@H](C=C[C@]3(C)OCCC(=O)[C@H]23)[C@@H]1O
InChIInChI=1S/C15H22O3/c1-9-3-4-10-11(14(9)17)5-7-15(2)13(10)12(16)6-8-18-15/h5,7,9-11,13-14,17H,3-4,6,8H2,1-2H3/t9-,10-,11+,13-,14+,15-/m0/s1
InChIKeySXWHMODLLRVTPT-FYNNSYDNSA-N
MW250.34 g/mol
LogP1.94
Rot. Bonds

About (4aS,6aR,7R,8S,10aS,10bR)-7-hydroxy-4a,8-dimethyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one

(4aS,6aR,7R,8S,10aS,10bR)-7-hydroxy-4a,8-dimethyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one (PubChem CID 139590437) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4aS,6aR,7R,8S,10aS,10bR)-7-hydroxy-4a,8-dimethyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one.

Molecular Properties

Compound Name(4aS,6aR,7R,8S,10aS,10bR)-7-hydroxy-4a,8-dimethyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one
PubChem CID139590437
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4aS,6aR,7R,8S,10aS,10bR)-7-hydroxy-4a,8-dimethyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one
SMILESC[C@H]1CC[C@H]2[C@@H](C=C[C@]3(C)OCCC(=O)[C@H]23)[C@@H]1O
InChIInChI=1S/C15H22O3/c1-9-3-4-10-11(14(9)17)5-7-15(2)13(10)12(16)6-8-18-15/h5,7,9-11,13-14,17H,3-4,6,8H2,1-2H3/t9-,10-,11+,13-,14+,15-/m0/s1
InChIKeySXWHMODLLRVTPT-FYNNSYDNSA-N
XLogP1.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aS,6aR,7R,8S,10aS,10bR)-7-hydroxy-4a,8-dimethyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,7R,8S,10aS,10bR)-7-hydroxy-4a,8-dimethyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one?
The IUPAC name of (4aS,6aR,7R,8S,10aS,10bR)-7-hydroxy-4a,8-dimethyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one (CID 139590437) is (4aS,6aR,7R,8S,10aS,10bR)-7-hydroxy-4a,8-dimethyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one.
What is the SMILES notation for (4aS,6aR,7R,8S,10aS,10bR)-7-hydroxy-4a,8-dimethyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one?
The canonical SMILES for (4aS,6aR,7R,8S,10aS,10bR)-7-hydroxy-4a,8-dimethyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one is C[C@H]1CC[C@H]2[C@@H](C=C[C@]3(C)OCCC(=O)[C@H]23)[C@@H]1O.
What is the InChIKey of (4aS,6aR,7R,8S,10aS,10bR)-7-hydroxy-4a,8-dimethyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one?
The InChIKey is SXWHMODLLRVTPT-FYNNSYDNSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-3-4-10-11(14(9)17)5-7-15(2)13(10)12(16)6-8-18-15/h5,7,9-11,13-14,17H,3-4,6,8H2,1-2H3/t9-,10-,11+,13-,14+,15-/m0/s1.
What are the key properties of (4aS,6aR,7R,8S,10aS,10bR)-7-hydroxy-4a,8-dimethyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one?
(4aS,6aR,7R,8S,10aS,10bR)-7-hydroxy-4a,8-dimethyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one has a molecular weight of 250.34 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,7R,8S,10aS,10bR)-7-hydroxy-4a,8-dimethyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one is sourced from PubChem (CID 139590437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).