(4aS,6R,8aS)-4a,6-dihydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,5,7,8-tetrahydro-2H-naphthalen-1-one

C15H24O3 — CID 139587818

IUPAC(4aS,6R,8aS)-4a,6-dihydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,5,7,8-tetrahydro-2H-naphthalen-1-one
SMILESC=C1CCC(=O)[C@@]2(C)CC[C@](O)(C(C)C)C[C@]12O
InChIInChI=1S/C15H24O3/c1-10(2)14(17)8-7-13(4)12(16)6-5-11(3)15(13,18)9-14/h10,17-18H,3,5-9H2,1-2,4H3/t13-,14-,15+/m1/s1
InChIKeyVYKKIRAXVDLZTG-KFWWJZLASA-N
MW252.35 g/mol
LogP2.21
Rot. Bonds1

About (4aS,6R,8aS)-4a,6-dihydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,5,7,8-tetrahydro-2H-naphthalen-1-one

(4aS,6R,8aS)-4a,6-dihydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,5,7,8-tetrahydro-2H-naphthalen-1-one (PubChem CID 139587818) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (4aS,6R,8aS)-4a,6-dihydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,5,7,8-tetrahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(4aS,6R,8aS)-4a,6-dihydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,5,7,8-tetrahydro-2H-naphthalen-1-one
PubChem CID139587818
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(4aS,6R,8aS)-4a,6-dihydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,5,7,8-tetrahydro-2H-naphthalen-1-one
SMILESC=C1CCC(=O)[C@@]2(C)CC[C@](O)(C(C)C)C[C@]12O
InChIInChI=1S/C15H24O3/c1-10(2)14(17)8-7-13(4)12(16)6-5-11(3)15(13,18)9-14/h10,17-18H,3,5-9H2,1-2,4H3/t13-,14-,15+/m1/s1
InChIKeyVYKKIRAXVDLZTG-KFWWJZLASA-N
XLogP2.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aS,6R,8aS)-4a,6-dihydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,5,7,8-tetrahydro-2H-naphthalen-1-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,6R,8aS)-4a,6-dihydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,5,7,8-tetrahydro-2H-naphthalen-1-one?
The IUPAC name of (4aS,6R,8aS)-4a,6-dihydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,5,7,8-tetrahydro-2H-naphthalen-1-one (CID 139587818) is (4aS,6R,8aS)-4a,6-dihydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,5,7,8-tetrahydro-2H-naphthalen-1-one.
What is the SMILES notation for (4aS,6R,8aS)-4a,6-dihydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,5,7,8-tetrahydro-2H-naphthalen-1-one?
The canonical SMILES for (4aS,6R,8aS)-4a,6-dihydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,5,7,8-tetrahydro-2H-naphthalen-1-one is C=C1CCC(=O)[C@@]2(C)CC[C@](O)(C(C)C)C[C@]12O.
What is the InChIKey of (4aS,6R,8aS)-4a,6-dihydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,5,7,8-tetrahydro-2H-naphthalen-1-one?
The InChIKey is VYKKIRAXVDLZTG-KFWWJZLASA-N. The full InChI is InChI=1S/C15H24O3/c1-10(2)14(17)8-7-13(4)12(16)6-5-11(3)15(13,18)9-14/h10,17-18H,3,5-9H2,1-2,4H3/t13-,14-,15+/m1/s1.
What are the key properties of (4aS,6R,8aS)-4a,6-dihydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,5,7,8-tetrahydro-2H-naphthalen-1-one?
(4aS,6R,8aS)-4a,6-dihydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,5,7,8-tetrahydro-2H-naphthalen-1-one has a molecular weight of 252.35 g/mol, XLogP of 2.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,8aS)-4a,6-dihydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,5,7,8-tetrahydro-2H-naphthalen-1-one is sourced from PubChem (CID 139587818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).