(2S,3R,3aR)-2-methyl-3-phenyl-2,3,3a,4,5,6-hexahydroinden-1-one

C16H18O — CID 102497508

IUPAC(2S,3R,3aR)-2-methyl-3-phenyl-2,3,3a,4,5,6-hexahydroinden-1-one
SMILESC[C@@H]1C(=O)C2=CCCC[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C16H18O/c1-11-15(12-7-3-2-4-8-12)13-9-5-6-10-14(13)16(11)17/h2-4,7-8,10-11,13,15H,5-6,9H2,1H3/t11-,13-,15+/m0/s1
InChIKeyUGYABVVCNLLNAT-CORIIIEPSA-N
MW226.32 g/mol
LogP3.72
Rot. Bonds1

About (2S,3R,3aR)-2-methyl-3-phenyl-2,3,3a,4,5,6-hexahydroinden-1-one

(2S,3R,3aR)-2-methyl-3-phenyl-2,3,3a,4,5,6-hexahydroinden-1-one (PubChem CID 102497508) has the molecular formula C16H18O and a molecular weight of 226.32 g/mol. Its IUPAC name is (2S,3R,3aR)-2-methyl-3-phenyl-2,3,3a,4,5,6-hexahydroinden-1-one.

Molecular Properties

Compound Name(2S,3R,3aR)-2-methyl-3-phenyl-2,3,3a,4,5,6-hexahydroinden-1-one
PubChem CID102497508
Molecular FormulaC16H18O
Molecular Weight226.32 g/mol
Exact Mass226.14
IUPAC Name(2S,3R,3aR)-2-methyl-3-phenyl-2,3,3a,4,5,6-hexahydroinden-1-one
SMILESC[C@@H]1C(=O)C2=CCCC[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C16H18O/c1-11-15(12-7-3-2-4-8-12)13-9-5-6-10-14(13)16(11)17/h2-4,7-8,10-11,13,15H,5-6,9H2,1H3/t11-,13-,15+/m0/s1
InChIKeyUGYABVVCNLLNAT-CORIIIEPSA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2S,3R,3aR)-2-methyl-3-phenyl-2,3,3a,4,5,6-hexahydroinden-1-one with MolForge

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Related Compounds

(2S,3R,3aR)-2-methyl-3-(4-methylphenyl)-2,3,3a,4,5,6-hexahydroinden-1-one
CID 102497509
4-methyl-2-phenyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine
CID 66916594
2-phenyl-3a,4,5,6-tetrahydroindene-1,3-dione
CID 171384673
(8aR,8bR)-1,2,3,6,7,8,8a,8b-octahydrobiphenylene
CID 91699542
8-phenylbicyclo[5.2.0]non-1-ene
CID 134982556
(3aS,7R,7aS)-7-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 10560670
(2-methylcyclopentyl)benzene
CID 12600454
2-methyl-3-phenylcyclopentan-1-one
CID 12573116
(3R,4S,5R)-3,5-dimethyl-4-phenylpyrrolidin-2-one
CID 15432500
(8S)-8-phenyl-6-oxabicyclo[3.2.1]octan-7-one
CID 57255921
2-methyl-3,4-diphenylcyclobutan-1-one
CID 12734579
carbon dioxide;[(1S,2S)-2-methylcyclohexyl]benzene
CID 123742009

Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aR)-2-methyl-3-phenyl-2,3,3a,4,5,6-hexahydroinden-1-one?
The IUPAC name of (2S,3R,3aR)-2-methyl-3-phenyl-2,3,3a,4,5,6-hexahydroinden-1-one (CID 102497508) is (2S,3R,3aR)-2-methyl-3-phenyl-2,3,3a,4,5,6-hexahydroinden-1-one.
What is the SMILES notation for (2S,3R,3aR)-2-methyl-3-phenyl-2,3,3a,4,5,6-hexahydroinden-1-one?
The canonical SMILES for (2S,3R,3aR)-2-methyl-3-phenyl-2,3,3a,4,5,6-hexahydroinden-1-one is C[C@@H]1C(=O)C2=CCCC[C@@H]2[C@H]1c1ccccc1.
What is the InChIKey of (2S,3R,3aR)-2-methyl-3-phenyl-2,3,3a,4,5,6-hexahydroinden-1-one?
The InChIKey is UGYABVVCNLLNAT-CORIIIEPSA-N. The full InChI is InChI=1S/C16H18O/c1-11-15(12-7-3-2-4-8-12)13-9-5-6-10-14(13)16(11)17/h2-4,7-8,10-11,13,15H,5-6,9H2,1H3/t11-,13-,15+/m0/s1.
What are the key properties of (2S,3R,3aR)-2-methyl-3-phenyl-2,3,3a,4,5,6-hexahydroinden-1-one?
(2S,3R,3aR)-2-methyl-3-phenyl-2,3,3a,4,5,6-hexahydroinden-1-one has a molecular weight of 226.32 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aR)-2-methyl-3-phenyl-2,3,3a,4,5,6-hexahydroinden-1-one is sourced from PubChem (CID 102497508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).