(4S,4aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one

C15H24O2 — CID 11241847

IUPAC(4S,4aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
SMILESCC1=CC(=O)C2C(C)(C)CCC[C@]2(C)[C@H]1CO
InChIInChI=1S/C15H24O2/c1-10-8-12(17)13-14(2,3)6-5-7-15(13,4)11(10)9-16/h8,11,13,16H,5-7,9H2,1-4H3/t11-,13?,15+/m0/s1
InChIKeyCDVMOSRXPDTXBF-LKVSRFHLSA-N
MW236.35 g/mol
LogP2.96
Rot. Bonds1

About (4S,4aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one

(4S,4aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one (PubChem CID 11241847) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (4S,4aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one.

Molecular Properties

Compound Name(4S,4aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
PubChem CID11241847
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(4S,4aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
SMILESCC1=CC(=O)C2C(C)(C)CCC[C@]2(C)[C@H]1CO
InChIInChI=1S/C15H24O2/c1-10-8-12(17)13-14(2,3)6-5-7-15(13,4)11(10)9-16/h8,11,13,16H,5-7,9H2,1-4H3/t11-,13?,15+/m0/s1
InChIKeyCDVMOSRXPDTXBF-LKVSRFHLSA-N
XLogP2.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
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 (4S,4aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-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 (4S,4aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one?
The IUPAC name of (4S,4aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one (CID 11241847) is (4S,4aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one.
What is the SMILES notation for (4S,4aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one?
The canonical SMILES for (4S,4aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one is CC1=CC(=O)C2C(C)(C)CCC[C@]2(C)[C@H]1CO.
What is the InChIKey of (4S,4aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one?
The InChIKey is CDVMOSRXPDTXBF-LKVSRFHLSA-N. The full InChI is InChI=1S/C15H24O2/c1-10-8-12(17)13-14(2,3)6-5-7-15(13,4)11(10)9-16/h8,11,13,16H,5-7,9H2,1-4H3/t11-,13?,15+/m0/s1.
What are the key properties of (4S,4aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one?
(4S,4aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one has a molecular weight of 236.35 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one is sourced from PubChem (CID 11241847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).