(2R,4aR)-4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol

C11H18O2 — CID 11830066

IUPAC(2R,4aR)-4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
SMILESOC[C@@]12CCCCC1=C[C@H](O)CC2
InChIInChI=1S/C11H18O2/c12-8-11-5-2-1-3-9(11)7-10(13)4-6-11/h7,10,12-13H,1-6,8H2/t10-,11+/m1/s1
InChIKeyMIKZPUHTTZJMER-MNOVXSKESA-N
MW182.26 g/mol
LogP1.62
Rot. Bonds1

About (2R,4aR)-4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol

(2R,4aR)-4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol (PubChem CID 11830066) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (2R,4aR)-4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol.

Molecular Properties

Compound Name(2R,4aR)-4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
PubChem CID11830066
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(2R,4aR)-4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
SMILESOC[C@@]12CCCCC1=C[C@H](O)CC2
InChIInChI=1S/C11H18O2/c12-8-11-5-2-1-3-9(11)7-10(13)4-6-11/h7,10,12-13H,1-6,8H2/t10-,11+/m1/s1
InChIKeyMIKZPUHTTZJMER-MNOVXSKESA-N
XLogP1.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,4aR)-4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol 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 (2R,4aR)-4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
The IUPAC name of (2R,4aR)-4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol (CID 11830066) is (2R,4aR)-4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol.
What is the SMILES notation for (2R,4aR)-4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
The canonical SMILES for (2R,4aR)-4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol is OC[C@@]12CCCCC1=C[C@H](O)CC2.
What is the InChIKey of (2R,4aR)-4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
The InChIKey is MIKZPUHTTZJMER-MNOVXSKESA-N. The full InChI is InChI=1S/C11H18O2/c12-8-11-5-2-1-3-9(11)7-10(13)4-6-11/h7,10,12-13H,1-6,8H2/t10-,11+/m1/s1.
What are the key properties of (2R,4aR)-4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
(2R,4aR)-4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol has a molecular weight of 182.26 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR)-4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol is sourced from PubChem (CID 11830066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).