(4aS,6aR,8R,10aR,10bR)-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,6a,7,8,9,10,10a-octahydrobenzo[f]chromen-1-one

C16H24O3 — CID 139588522

IUPAC(4aS,6aR,8R,10aR,10bR)-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,6a,7,8,9,10,10a-octahydrobenzo[f]chromen-1-one
SMILESC[C@]12C=C[C@H]3C[C@H](CO)CC[C@H]3[C@@]1(C)C(=O)CCO2
InChIInChI=1S/C16H24O3/c1-15-7-5-12-9-11(10-17)3-4-13(12)16(15,2)14(18)6-8-19-15/h5,7,11-13,17H,3-4,6,8-10H2,1-2H3/t11-,12+,13-,15+,16+/m1/s1
InChIKeyKWZDAZLEQWOPGV-WALBABNVSA-N
MW264.37 g/mol
LogP2.34
Rot. Bonds1

About (4aS,6aR,8R,10aR,10bR)-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,6a,7,8,9,10,10a-octahydrobenzo[f]chromen-1-one

(4aS,6aR,8R,10aR,10bR)-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,6a,7,8,9,10,10a-octahydrobenzo[f]chromen-1-one (PubChem CID 139588522) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is (4aS,6aR,8R,10aR,10bR)-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,6a,7,8,9,10,10a-octahydrobenzo[f]chromen-1-one.

Molecular Properties

Compound Name(4aS,6aR,8R,10aR,10bR)-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,6a,7,8,9,10,10a-octahydrobenzo[f]chromen-1-one
PubChem CID139588522
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name(4aS,6aR,8R,10aR,10bR)-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,6a,7,8,9,10,10a-octahydrobenzo[f]chromen-1-one
SMILESC[C@]12C=C[C@H]3C[C@H](CO)CC[C@H]3[C@@]1(C)C(=O)CCO2
InChIInChI=1S/C16H24O3/c1-15-7-5-12-9-11(10-17)3-4-13(12)16(15,2)14(18)6-8-19-15/h5,7,11-13,17H,3-4,6,8-10H2,1-2H3/t11-,12+,13-,15+,16+/m1/s1
InChIKeyKWZDAZLEQWOPGV-WALBABNVSA-N
XLogP2.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,8R,10aR,10bR)-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,6a,7,8,9,10,10a-octahydrobenzo[f]chromen-1-one?
The IUPAC name of (4aS,6aR,8R,10aR,10bR)-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,6a,7,8,9,10,10a-octahydrobenzo[f]chromen-1-one (CID 139588522) is (4aS,6aR,8R,10aR,10bR)-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,6a,7,8,9,10,10a-octahydrobenzo[f]chromen-1-one.
What is the SMILES notation for (4aS,6aR,8R,10aR,10bR)-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,6a,7,8,9,10,10a-octahydrobenzo[f]chromen-1-one?
The canonical SMILES for (4aS,6aR,8R,10aR,10bR)-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,6a,7,8,9,10,10a-octahydrobenzo[f]chromen-1-one is C[C@]12C=C[C@H]3C[C@H](CO)CC[C@H]3[C@@]1(C)C(=O)CCO2.
What is the InChIKey of (4aS,6aR,8R,10aR,10bR)-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,6a,7,8,9,10,10a-octahydrobenzo[f]chromen-1-one?
The InChIKey is KWZDAZLEQWOPGV-WALBABNVSA-N. The full InChI is InChI=1S/C16H24O3/c1-15-7-5-12-9-11(10-17)3-4-13(12)16(15,2)14(18)6-8-19-15/h5,7,11-13,17H,3-4,6,8-10H2,1-2H3/t11-,12+,13-,15+,16+/m1/s1.
What are the key properties of (4aS,6aR,8R,10aR,10bR)-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,6a,7,8,9,10,10a-octahydrobenzo[f]chromen-1-one?
(4aS,6aR,8R,10aR,10bR)-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,6a,7,8,9,10,10a-octahydrobenzo[f]chromen-1-one has a molecular weight of 264.37 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,8R,10aR,10bR)-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,6a,7,8,9,10,10a-octahydrobenzo[f]chromen-1-one is sourced from PubChem (CID 139588522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).