(3S,4aS,8aS)-3-hydroxy-3-phenyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one

C16H20O2 — CID 125483700

IUPAC(3S,4aS,8aS)-3-hydroxy-3-phenyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one
SMILESO=C1C[C@@H]2CCCC[C@H]2C[C@]1(O)c1ccccc1
InChIInChI=1S/C16H20O2/c17-15-10-12-6-4-5-7-13(12)11-16(15,18)14-8-2-1-3-9-14/h1-3,8-9,12-13,18H,4-7,10-11H2/t12-,13-,16-/m0/s1
InChIKeyOUIJSJCXKIPUMN-XEZPLFJOSA-N
MW244.33 g/mol
LogP3.04
Rot. Bonds1

About (3S,4aS,8aS)-3-hydroxy-3-phenyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one

(3S,4aS,8aS)-3-hydroxy-3-phenyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one (PubChem CID 125483700) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (3S,4aS,8aS)-3-hydroxy-3-phenyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one.

Molecular Properties

Compound Name(3S,4aS,8aS)-3-hydroxy-3-phenyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one
PubChem CID125483700
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(3S,4aS,8aS)-3-hydroxy-3-phenyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one
SMILESO=C1C[C@@H]2CCCC[C@H]2C[C@]1(O)c1ccccc1
InChIInChI=1S/C16H20O2/c17-15-10-12-6-4-5-7-13(12)11-16(15,18)14-8-2-1-3-9-14/h1-3,8-9,12-13,18H,4-7,10-11H2/t12-,13-,16-/m0/s1
InChIKeyOUIJSJCXKIPUMN-XEZPLFJOSA-N
XLogP3.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aS)-3-hydroxy-3-phenyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one?
The IUPAC name of (3S,4aS,8aS)-3-hydroxy-3-phenyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one (CID 125483700) is (3S,4aS,8aS)-3-hydroxy-3-phenyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one.
What is the SMILES notation for (3S,4aS,8aS)-3-hydroxy-3-phenyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one?
The canonical SMILES for (3S,4aS,8aS)-3-hydroxy-3-phenyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one is O=C1C[C@@H]2CCCC[C@H]2C[C@]1(O)c1ccccc1.
What is the InChIKey of (3S,4aS,8aS)-3-hydroxy-3-phenyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one?
The InChIKey is OUIJSJCXKIPUMN-XEZPLFJOSA-N. The full InChI is InChI=1S/C16H20O2/c17-15-10-12-6-4-5-7-13(12)11-16(15,18)14-8-2-1-3-9-14/h1-3,8-9,12-13,18H,4-7,10-11H2/t12-,13-,16-/m0/s1.
What are the key properties of (3S,4aS,8aS)-3-hydroxy-3-phenyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one?
(3S,4aS,8aS)-3-hydroxy-3-phenyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one has a molecular weight of 244.33 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aS)-3-hydroxy-3-phenyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one is sourced from PubChem (CID 125483700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).