(3aR,7aS)-3-hydroxy-2-(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydroinden-1-one

C18H22O2 — CID 10901683

IUPAC(3aR,7aS)-3-hydroxy-2-(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydroinden-1-one
SMILESCc1cc(C)c(C2=C(O)[C@@H]3CCCC[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C18H22O2/c1-10-8-11(2)15(12(3)9-10)16-17(19)13-6-4-5-7-14(13)18(16)20/h8-9,13-14,19H,4-7H2,1-3H3/t13-,14+/m1/s1
InChIKeySFOZZPKOCDMLGA-KGLIPLIRSA-N
MW270.37 g/mol
LogP4.27
Rot. Bonds1

About (3aR,7aS)-3-hydroxy-2-(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydroinden-1-one

(3aR,7aS)-3-hydroxy-2-(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydroinden-1-one (PubChem CID 10901683) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is (3aR,7aS)-3-hydroxy-2-(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydroinden-1-one.

Molecular Properties

Compound Name(3aR,7aS)-3-hydroxy-2-(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydroinden-1-one
PubChem CID10901683
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name(3aR,7aS)-3-hydroxy-2-(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydroinden-1-one
SMILESCc1cc(C)c(C2=C(O)[C@@H]3CCCC[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C18H22O2/c1-10-8-11(2)15(12(3)9-10)16-17(19)13-6-4-5-7-14(13)18(16)20/h8-9,13-14,19H,4-7H2,1-3H3/t13-,14+/m1/s1
InChIKeySFOZZPKOCDMLGA-KGLIPLIRSA-N
XLogP4.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-3-hydroxy-2-(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydroinden-1-one?
The IUPAC name of (3aR,7aS)-3-hydroxy-2-(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydroinden-1-one (CID 10901683) is (3aR,7aS)-3-hydroxy-2-(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydroinden-1-one.
What is the SMILES notation for (3aR,7aS)-3-hydroxy-2-(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydroinden-1-one?
The canonical SMILES for (3aR,7aS)-3-hydroxy-2-(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydroinden-1-one is Cc1cc(C)c(C2=C(O)[C@@H]3CCCC[C@@H]3C2=O)c(C)c1.
What is the InChIKey of (3aR,7aS)-3-hydroxy-2-(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydroinden-1-one?
The InChIKey is SFOZZPKOCDMLGA-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H22O2/c1-10-8-11(2)15(12(3)9-10)16-17(19)13-6-4-5-7-14(13)18(16)20/h8-9,13-14,19H,4-7H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of (3aR,7aS)-3-hydroxy-2-(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydroinden-1-one?
(3aR,7aS)-3-hydroxy-2-(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydroinden-1-one has a molecular weight of 270.37 g/mol, XLogP of 4.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-3-hydroxy-2-(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydroinden-1-one is sourced from PubChem (CID 10901683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).