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

C16H24O3 — CID 139589745

IUPAC(4aR,6aR,8R,10S,10aS,10bR)-10-hydroxy-4a,8,10b-trimethyl-2,3,6a,7,8,9,10,10a-octahydrobenzo[f]chromen-1-one
SMILESC[C@H]1C[C@H](O)[C@H]2[C@@H](C=C[C@@]3(C)OCCC(=O)[C@]23C)C1
InChIInChI=1S/C16H24O3/c1-10-8-11-4-6-15(2)16(3,13(18)5-7-19-15)14(11)12(17)9-10/h4,6,10-12,14,17H,5,7-9H2,1-3H3/t10-,11+,12+,14-,15-,16-/m1/s1
InChIKeyZWZKIISAHBGTDY-HSKJIWMRSA-N
MW264.36 g/mol
LogP2.33
Rot. Bonds

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

(4aR,6aR,8R,10S,10aS,10bR)-10-hydroxy-4a,8,10b-trimethyl-2,3,6a,7,8,9,10,10a-octahydrobenzo[f]chromen-1-one (PubChem CID 139589745) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (4aR,6aR,8R,10S,10aS,10bR)-10-hydroxy-4a,8,10b-trimethyl-2,3,6a,7,8,9,10,10a-octahydrobenzo[f]chromen-1-one.

Molecular Properties

Compound Name(4aR,6aR,8R,10S,10aS,10bR)-10-hydroxy-4a,8,10b-trimethyl-2,3,6a,7,8,9,10,10a-octahydrobenzo[f]chromen-1-one
PubChem CID139589745
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(4aR,6aR,8R,10S,10aS,10bR)-10-hydroxy-4a,8,10b-trimethyl-2,3,6a,7,8,9,10,10a-octahydrobenzo[f]chromen-1-one
SMILESC[C@H]1C[C@H](O)[C@H]2[C@@H](C=C[C@@]3(C)OCCC(=O)[C@]23C)C1
InChIInChI=1S/C16H24O3/c1-10-8-11-4-6-15(2)16(3,13(18)5-7-19-15)14(11)12(17)9-10/h4,6,10-12,14,17H,5,7-9H2,1-3H3/t10-,11+,12+,14-,15-,16-/m1/s1
InChIKeyZWZKIISAHBGTDY-HSKJIWMRSA-N
XLogP2.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aR,6aR,8R,10S,10aS,10bR)-10-hydroxy-4a,8,10b-trimethyl-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 (4aR,6aR,8R,10S,10aS,10bR)-10-hydroxy-4a,8,10b-trimethyl-2,3,6a,7,8,9,10,10a-octahydrobenzo[f]chromen-1-one?
The IUPAC name of (4aR,6aR,8R,10S,10aS,10bR)-10-hydroxy-4a,8,10b-trimethyl-2,3,6a,7,8,9,10,10a-octahydrobenzo[f]chromen-1-one (CID 139589745) is (4aR,6aR,8R,10S,10aS,10bR)-10-hydroxy-4a,8,10b-trimethyl-2,3,6a,7,8,9,10,10a-octahydrobenzo[f]chromen-1-one.
What is the SMILES notation for (4aR,6aR,8R,10S,10aS,10bR)-10-hydroxy-4a,8,10b-trimethyl-2,3,6a,7,8,9,10,10a-octahydrobenzo[f]chromen-1-one?
The canonical SMILES for (4aR,6aR,8R,10S,10aS,10bR)-10-hydroxy-4a,8,10b-trimethyl-2,3,6a,7,8,9,10,10a-octahydrobenzo[f]chromen-1-one is C[C@H]1C[C@H](O)[C@H]2[C@@H](C=C[C@@]3(C)OCCC(=O)[C@]23C)C1.
What is the InChIKey of (4aR,6aR,8R,10S,10aS,10bR)-10-hydroxy-4a,8,10b-trimethyl-2,3,6a,7,8,9,10,10a-octahydrobenzo[f]chromen-1-one?
The InChIKey is ZWZKIISAHBGTDY-HSKJIWMRSA-N. The full InChI is InChI=1S/C16H24O3/c1-10-8-11-4-6-15(2)16(3,13(18)5-7-19-15)14(11)12(17)9-10/h4,6,10-12,14,17H,5,7-9H2,1-3H3/t10-,11+,12+,14-,15-,16-/m1/s1.
What are the key properties of (4aR,6aR,8R,10S,10aS,10bR)-10-hydroxy-4a,8,10b-trimethyl-2,3,6a,7,8,9,10,10a-octahydrobenzo[f]chromen-1-one?
(4aR,6aR,8R,10S,10aS,10bR)-10-hydroxy-4a,8,10b-trimethyl-2,3,6a,7,8,9,10,10a-octahydrobenzo[f]chromen-1-one has a molecular weight of 264.36 g/mol, XLogP of 2.33, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,8R,10S,10aS,10bR)-10-hydroxy-4a,8,10b-trimethyl-2,3,6a,7,8,9,10,10a-octahydrobenzo[f]chromen-1-one is sourced from PubChem (CID 139589745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).