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

C15H22O2 — CID 139590440

IUPAC(4aS,6aR,8S,10aS,10bR)-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]3C(=O)CCO[C@@]3(C)C=C[C@H]2C1
InChIInChI=1S/C15H22O2/c1-10-3-4-12-11(9-10)5-7-15(2)14(12)13(16)6-8-17-15/h5,7,10-12,14H,3-4,6,8-9H2,1-2H3/t10-,11-,12-,14-,15-/m0/s1
InChIKeyRMXWBAZVHFTPRY-YLXLXVFQSA-N
MW234.34 g/mol
LogP2.97
Rot. Bonds

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

(4aS,6aR,8S,10aS,10bR)-4a,8-dimethyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one (PubChem CID 139590440) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4aS,6aR,8S,10aS,10bR)-4a,8-dimethyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one.

Molecular Properties

Compound Name(4aS,6aR,8S,10aS,10bR)-4a,8-dimethyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one
PubChem CID139590440
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(4aS,6aR,8S,10aS,10bR)-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]3C(=O)CCO[C@@]3(C)C=C[C@H]2C1
InChIInChI=1S/C15H22O2/c1-10-3-4-12-11(9-10)5-7-15(2)14(12)13(16)6-8-17-15/h5,7,10-12,14H,3-4,6,8-9H2,1-2H3/t10-,11-,12-,14-,15-/m0/s1
InChIKeyRMXWBAZVHFTPRY-YLXLXVFQSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,6aR,8S,10aS,10bR)-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,8S,10aS,10bR)-4a,8-dimethyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one?
The IUPAC name of (4aS,6aR,8S,10aS,10bR)-4a,8-dimethyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one (CID 139590440) is (4aS,6aR,8S,10aS,10bR)-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,8S,10aS,10bR)-4a,8-dimethyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one?
The canonical SMILES for (4aS,6aR,8S,10aS,10bR)-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]3C(=O)CCO[C@@]3(C)C=C[C@H]2C1.
What is the InChIKey of (4aS,6aR,8S,10aS,10bR)-4a,8-dimethyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one?
The InChIKey is RMXWBAZVHFTPRY-YLXLXVFQSA-N. The full InChI is InChI=1S/C15H22O2/c1-10-3-4-12-11(9-10)5-7-15(2)14(12)13(16)6-8-17-15/h5,7,10-12,14H,3-4,6,8-9H2,1-2H3/t10-,11-,12-,14-,15-/m0/s1.
What are the key properties of (4aS,6aR,8S,10aS,10bR)-4a,8-dimethyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one?
(4aS,6aR,8S,10aS,10bR)-4a,8-dimethyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one has a molecular weight of 234.34 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,8S,10aS,10bR)-4a,8-dimethyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one is sourced from PubChem (CID 139590440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).