4-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)benzene-1,2-diol

C14H18O2 — CID 68581949

IUPAC4-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)benzene-1,2-diol
SMILESOc1ccc(C23CCCC2CCC3)cc1O
InChIInChI=1S/C14H18O2/c15-12-6-5-11(9-13(12)16)14-7-1-3-10(14)4-2-8-14/h5-6,9-10,15-16H,1-4,7-8H2
InChIKeyJVZVWLZKQFNLSP-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.32
Rot. Bonds1

About 4-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)benzene-1,2-diol

4-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)benzene-1,2-diol (PubChem CID 68581949) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)benzene-1,2-diol
PubChem CID68581949
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name4-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)benzene-1,2-diol
SMILESOc1ccc(C23CCCC2CCC3)cc1O
InChIInChI=1S/C14H18O2/c15-12-6-5-11(9-13(12)16)14-7-1-3-10(14)4-2-8-14/h5-6,9-10,15-16H,1-4,7-8H2
InChIKeyJVZVWLZKQFNLSP-UHFFFAOYSA-N
XLogP3.32
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)benzene-1,2-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 4-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)benzene-1,2-diol?
The IUPAC name of 4-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)benzene-1,2-diol (CID 68581949) is 4-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)benzene-1,2-diol?
The canonical SMILES for 4-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)benzene-1,2-diol is Oc1ccc(C23CCCC2CCC3)cc1O.
What is the InChIKey of 4-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)benzene-1,2-diol?
The InChIKey is JVZVWLZKQFNLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c15-12-6-5-11(9-13(12)16)14-7-1-3-10(14)4-2-8-14/h5-6,9-10,15-16H,1-4,7-8H2.
What are the key properties of 4-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)benzene-1,2-diol?
4-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)benzene-1,2-diol has a molecular weight of 218.30 g/mol, XLogP of 3.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)benzene-1,2-diol is sourced from PubChem (CID 68581949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).