(4aS,6S,8aR)-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one

C15H24O2 — CID 164617632

IUPAC(4aS,6S,8aR)-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=CC(=O)C[C@@]2(C)CC[C@H](C(C)CO)C[C@H]12
InChIInChI=1S/C15H24O2/c1-10-6-13(17)8-15(3)5-4-12(7-14(10)15)11(2)9-16/h6,11-12,14,16H,4-5,7-9H2,1-3H3/t11?,12-,14+,15+/m0/s1
InChIKeyNFJODOYPYNNEFO-LPFJBUIZSA-N
MW236.35 g/mol
LogP2.96
Rot. Bonds2

About (4aS,6S,8aR)-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one

(4aS,6S,8aR)-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 164617632) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (4aS,6S,8aR)-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,6S,8aR)-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID164617632
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(4aS,6S,8aR)-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=CC(=O)C[C@@]2(C)CC[C@H](C(C)CO)C[C@H]12
InChIInChI=1S/C15H24O2/c1-10-6-13(17)8-15(3)5-4-12(7-14(10)15)11(2)9-16/h6,11-12,14,16H,4-5,7-9H2,1-3H3/t11?,12-,14+,15+/m0/s1
InChIKeyNFJODOYPYNNEFO-LPFJBUIZSA-N
XLogP2.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,6S,8aR)-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,6S,8aR)-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aS,6S,8aR)-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one (CID 164617632) is (4aS,6S,8aR)-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aS,6S,8aR)-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aS,6S,8aR)-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one is CC1=CC(=O)C[C@@]2(C)CC[C@H](C(C)CO)C[C@H]12.
What is the InChIKey of (4aS,6S,8aR)-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is NFJODOYPYNNEFO-LPFJBUIZSA-N. The full InChI is InChI=1S/C15H24O2/c1-10-6-13(17)8-15(3)5-4-12(7-14(10)15)11(2)9-16/h6,11-12,14,16H,4-5,7-9H2,1-3H3/t11?,12-,14+,15+/m0/s1.
What are the key properties of (4aS,6S,8aR)-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one?
(4aS,6S,8aR)-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 236.35 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S,8aR)-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 164617632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).