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

C16H22O3 — CID 163188291

IUPAC(4aS,8S,10S,10aR,10bR)-10-hydroxy-4a,8,10b-trimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one
SMILESC[C@@H]1C=C2C=C[C@]3(C)OCCC(=O)[C@]3(C)[C@@H]2[C@@H](O)C1
InChIInChI=1S/C16H22O3/c1-10-8-11-4-6-15(2)16(3,13(18)5-7-19-15)14(11)12(17)9-10/h4,6,8,10,12,14,17H,5,7,9H2,1-3H3/t10-,12+,14+,15+,16-/m1/s1
InChIKeySXHZNZFKZCCMFJ-FSQOXLJWSA-N
MW262.35 g/mol
LogP2.25
Rot. Bonds

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

(4aS,8S,10S,10aR,10bR)-10-hydroxy-4a,8,10b-trimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one (PubChem CID 163188291) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (4aS,8S,10S,10aR,10bR)-10-hydroxy-4a,8,10b-trimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one.

Molecular Properties

Compound Name(4aS,8S,10S,10aR,10bR)-10-hydroxy-4a,8,10b-trimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one
PubChem CID163188291
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(4aS,8S,10S,10aR,10bR)-10-hydroxy-4a,8,10b-trimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one
SMILESC[C@@H]1C=C2C=C[C@]3(C)OCCC(=O)[C@]3(C)[C@@H]2[C@@H](O)C1
InChIInChI=1S/C16H22O3/c1-10-8-11-4-6-15(2)16(3,13(18)5-7-19-15)14(11)12(17)9-10/h4,6,8,10,12,14,17H,5,7,9H2,1-3H3/t10-,12+,14+,15+,16-/m1/s1
InChIKeySXHZNZFKZCCMFJ-FSQOXLJWSA-N
XLogP2.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,8S,10S,10aR,10bR)-10-hydroxy-4a,8,10b-trimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8S,10S,10aR,10bR)-10-hydroxy-4a,8,10b-trimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one?
The IUPAC name of (4aS,8S,10S,10aR,10bR)-10-hydroxy-4a,8,10b-trimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one (CID 163188291) is (4aS,8S,10S,10aR,10bR)-10-hydroxy-4a,8,10b-trimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one.
What is the SMILES notation for (4aS,8S,10S,10aR,10bR)-10-hydroxy-4a,8,10b-trimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one?
The canonical SMILES for (4aS,8S,10S,10aR,10bR)-10-hydroxy-4a,8,10b-trimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one is C[C@@H]1C=C2C=C[C@]3(C)OCCC(=O)[C@]3(C)[C@@H]2[C@@H](O)C1.
What is the InChIKey of (4aS,8S,10S,10aR,10bR)-10-hydroxy-4a,8,10b-trimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one?
The InChIKey is SXHZNZFKZCCMFJ-FSQOXLJWSA-N. The full InChI is InChI=1S/C16H22O3/c1-10-8-11-4-6-15(2)16(3,13(18)5-7-19-15)14(11)12(17)9-10/h4,6,8,10,12,14,17H,5,7,9H2,1-3H3/t10-,12+,14+,15+,16-/m1/s1.
What are the key properties of (4aS,8S,10S,10aR,10bR)-10-hydroxy-4a,8,10b-trimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one?
(4aS,8S,10S,10aR,10bR)-10-hydroxy-4a,8,10b-trimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one has a molecular weight of 262.35 g/mol, XLogP of 2.25, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8S,10S,10aR,10bR)-10-hydroxy-4a,8,10b-trimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one is sourced from PubChem (CID 163188291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).