(4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one

C14H24O2 — CID 14433373

IUPAC(4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESCC1(C)CCC[C@]2(C)C(CO)C(=O)CC[C@@H]12
InChIInChI=1S/C14H24O2/c1-13(2)7-4-8-14(3)10(9-15)11(16)5-6-12(13)14/h10,12,15H,4-9H2,1-3H3/t10?,12-,14+/m0/s1
InChIKeyWXBVWEGDNZGVON-BNPZDMCGSA-N
MW224.34 g/mol
LogP2.79
Rot. Bonds1

About (4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one

(4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one (PubChem CID 14433373) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
PubChem CID14433373
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESCC1(C)CCC[C@]2(C)C(CO)C(=O)CC[C@@H]12
InChIInChI=1S/C14H24O2/c1-13(2)7-4-8-14(3)10(9-15)11(16)5-6-12(13)14/h10,12,15H,4-9H2,1-3H3/t10?,12-,14+/m0/s1
InChIKeyWXBVWEGDNZGVON-BNPZDMCGSA-N
XLogP2.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-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,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one (CID 14433373) is (4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one is CC1(C)CCC[C@]2(C)C(CO)C(=O)CC[C@@H]12.
What is the InChIKey of (4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?
The InChIKey is WXBVWEGDNZGVON-BNPZDMCGSA-N. The full InChI is InChI=1S/C14H24O2/c1-13(2)7-4-8-14(3)10(9-15)11(16)5-6-12(13)14/h10,12,15H,4-9H2,1-3H3/t10?,12-,14+/m0/s1.
What are the key properties of (4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?
(4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one has a molecular weight of 224.34 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 14433373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).