(3S,4aS,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one

C16H20O — CID 124806552

IUPAC(3S,4aS,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
SMILESO=C1C[C@@H]2CCCC[C@H]2C[C@H]1c1ccccc1
InChIInChI=1S/C16H20O/c17-16-11-14-9-5-4-8-13(14)10-15(16)12-6-2-1-3-7-12/h1-3,6-7,13-15H,4-5,8-11H2/t13-,14-,15-/m0/s1
InChIKeyRFYXPLKQMYCPNI-KKUMJFAQSA-N
MW228.34 g/mol
LogP3.94
Rot. Bonds1

About (3S,4aS,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one

(3S,4aS,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one (PubChem CID 124806552) has the molecular formula C16H20O and a molecular weight of 228.34 g/mol. Its IUPAC name is (3S,4aS,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(3S,4aS,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
PubChem CID124806552
Molecular FormulaC16H20O
Molecular Weight228.34 g/mol
Exact Mass228.15
IUPAC Name(3S,4aS,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
SMILESO=C1C[C@@H]2CCCC[C@H]2C[C@H]1c1ccccc1
InChIInChI=1S/C16H20O/c17-16-11-14-9-5-4-8-13(14)10-15(16)12-6-2-1-3-7-12/h1-3,6-7,13-15H,4-5,8-11H2/t13-,14-,15-/m0/s1
InChIKeyRFYXPLKQMYCPNI-KKUMJFAQSA-N
XLogP3.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3S,4aS,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one with MolForge

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Related Compounds

trans-(2S,5R)-2,5-diphenylcyclohexan-1-one
CID 134846189
(1S,4aS)-1-acetyl-2-methyl-7-phenyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one
CID 70364751
trans-(2R,4S)-4-ethyl-2-phenylcyclopentan-1-one
CID 134902370
4-phenyl-1-azatricyclo[6.2.2.02,7]dodecan-5-one;hydrochloride
CID 71400890
ethane;(2R,4S,7R)-7-methyl-2,4-diphenylcyclooctan-1-one
CID 91576649
2-cycloheptyl-4-phenylcyclohexan-1-one
CID 82928864
(1R,7S)-7-iodo-1-phenyl-1,3,3a,4,5,6,7,7a-octahydroinden-2-one
CID 15430427
4-[4-(2-methyl-1-phenylprop-2-enyl)cycloheptyl]-2-(4-phenoxyphenyl)cyclopentan-1-one
CID 123876810
4-ethyl-2-phenylcyclohexan-1-one
CID 156783397
(3S,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene
CID 11905188
6-(1,3-dioxolan-2-yl)-2-phenylcyclooctan-1-one
CID 13462752
2-methylidene-3-phenylcyclopentan-1-one
CID 24978032

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
The IUPAC name of (3S,4aS,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one (CID 124806552) is (3S,4aS,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one.
What is the SMILES notation for (3S,4aS,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
The canonical SMILES for (3S,4aS,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one is O=C1C[C@@H]2CCCC[C@H]2C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4aS,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
The InChIKey is RFYXPLKQMYCPNI-KKUMJFAQSA-N. The full InChI is InChI=1S/C16H20O/c17-16-11-14-9-5-4-8-13(14)10-15(16)12-6-2-1-3-7-12/h1-3,6-7,13-15H,4-5,8-11H2/t13-,14-,15-/m0/s1.
What are the key properties of (3S,4aS,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
(3S,4aS,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one has a molecular weight of 228.34 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one is sourced from PubChem (CID 124806552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).