(4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(2-methylbutylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one

C17H26O2 — CID 68963217

IUPAC(4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(2-methylbutylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCCC(C)C=C1C[C@@]2(C)C(=C(C)C1=O)CCC[C@@H]2O
InChIInChI=1S/C17H26O2/c1-5-11(2)9-13-10-17(4)14(12(3)16(13)19)7-6-8-15(17)18/h9,11,15,18H,5-8,10H2,1-4H3/t11?,15-,17-/m0/s1
InChIKeyJPFYUGDBKIPWBQ-NVHWHZRPSA-N
MW262.39 g/mol
LogP3.80
Rot. Bonds2

About (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(2-methylbutylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one

(4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(2-methylbutylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one (PubChem CID 68963217) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(2-methylbutylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(2-methylbutylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one
PubChem CID68963217
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(2-methylbutylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCCC(C)C=C1C[C@@]2(C)C(=C(C)C1=O)CCC[C@@H]2O
InChIInChI=1S/C17H26O2/c1-5-11(2)9-13-10-17(4)14(12(3)16(13)19)7-6-8-15(17)18/h9,11,15,18H,5-8,10H2,1-4H3/t11?,15-,17-/m0/s1
InChIKeyJPFYUGDBKIPWBQ-NVHWHZRPSA-N
XLogP3.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(2-methylbutylidene)-5,6,7,8-tetrahydro-4H-naphthalen-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,5S)-5-hydroxy-1,4a-dimethyl-3-(2-methylbutylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The IUPAC name of (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(2-methylbutylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one (CID 68963217) is (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(2-methylbutylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one.
What is the SMILES notation for (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(2-methylbutylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The canonical SMILES for (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(2-methylbutylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one is CCC(C)C=C1C[C@@]2(C)C(=C(C)C1=O)CCC[C@@H]2O.
What is the InChIKey of (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(2-methylbutylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The InChIKey is JPFYUGDBKIPWBQ-NVHWHZRPSA-N. The full InChI is InChI=1S/C17H26O2/c1-5-11(2)9-13-10-17(4)14(12(3)16(13)19)7-6-8-15(17)18/h9,11,15,18H,5-8,10H2,1-4H3/t11?,15-,17-/m0/s1.
What are the key properties of (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(2-methylbutylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
(4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(2-methylbutylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one has a molecular weight of 262.39 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(2-methylbutylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 68963217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).