(1R,4aS,8aR)-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol

C10H16O2 — CID 130918425

IUPAC(1R,4aS,8aR)-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol
SMILESO[C@@H]1C=CC[C@@]2(O)CCCC[C@H]12
InChIInChI=1S/C10H16O2/c11-9-5-3-7-10(12)6-2-1-4-8(9)10/h3,5,8-9,11-12H,1-2,4,6-7H2/t8-,9-,10+/m1/s1
InChIKeyLEAWTDUTSBDNTH-BBBLOLIVSA-N
MW168.24 g/mol
LogP1.23
Rot. Bonds

About (1R,4aS,8aR)-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol

(1R,4aS,8aR)-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol (PubChem CID 130918425) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1R,4aS,8aR)-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol.

Molecular Properties

Compound Name(1R,4aS,8aR)-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol
PubChem CID130918425
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(1R,4aS,8aR)-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol
SMILESO[C@@H]1C=CC[C@@]2(O)CCCC[C@H]12
InChIInChI=1S/C10H16O2/c11-9-5-3-7-10(12)6-2-1-4-8(9)10/h3,5,8-9,11-12H,1-2,4,6-7H2/t8-,9-,10+/m1/s1
InChIKeyLEAWTDUTSBDNTH-BBBLOLIVSA-N
XLogP1.23
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4aS,8aR)-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol 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 (1R,4aS,8aR)-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol?
The IUPAC name of (1R,4aS,8aR)-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol (CID 130918425) is (1R,4aS,8aR)-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol.
What is the SMILES notation for (1R,4aS,8aR)-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol?
The canonical SMILES for (1R,4aS,8aR)-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol is O[C@@H]1C=CC[C@@]2(O)CCCC[C@H]12.
What is the InChIKey of (1R,4aS,8aR)-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol?
The InChIKey is LEAWTDUTSBDNTH-BBBLOLIVSA-N. The full InChI is InChI=1S/C10H16O2/c11-9-5-3-7-10(12)6-2-1-4-8(9)10/h3,5,8-9,11-12H,1-2,4,6-7H2/t8-,9-,10+/m1/s1.
What are the key properties of (1R,4aS,8aR)-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol?
(1R,4aS,8aR)-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol has a molecular weight of 168.24 g/mol, XLogP of 1.23, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8aR)-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol is sourced from PubChem (CID 130918425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).