4,12,12-trimethyltetracyclo[8.5.0.02,6.011,13]pentadec-2-ene-6,7-diol

C18H28O2 — CID 144749393

IUPAC4,12,12-trimethyltetracyclo[8.5.0.02,6.011,13]pentadec-2-ene-6,7-diol
SMILESCC1C=C2C3CCC4C(C3CCC(O)C2(O)C1)C4(C)C
InChIInChI=1S/C18H28O2/c1-10-8-14-11-4-6-13-16(17(13,2)3)12(11)5-7-15(19)18(14,20)9-10/h8,10-13,15-16,19-20H,4-7,9H2,1-3H3
InChIKeyTXOBIPSDHSMMAL-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.14
Rot. Bonds

About 4,12,12-trimethyltetracyclo[8.5.0.02,6.011,13]pentadec-2-ene-6,7-diol

4,12,12-trimethyltetracyclo[8.5.0.02,6.011,13]pentadec-2-ene-6,7-diol (PubChem CID 144749393) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 4,12,12-trimethyltetracyclo[8.5.0.02,6.011,13]pentadec-2-ene-6,7-diol.

Molecular Properties

Compound Name4,12,12-trimethyltetracyclo[8.5.0.02,6.011,13]pentadec-2-ene-6,7-diol
PubChem CID144749393
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name4,12,12-trimethyltetracyclo[8.5.0.02,6.011,13]pentadec-2-ene-6,7-diol
SMILESCC1C=C2C3CCC4C(C3CCC(O)C2(O)C1)C4(C)C
InChIInChI=1S/C18H28O2/c1-10-8-14-11-4-6-13-16(17(13,2)3)12(11)5-7-15(19)18(14,20)9-10/h8,10-13,15-16,19-20H,4-7,9H2,1-3H3
InChIKeyTXOBIPSDHSMMAL-UHFFFAOYSA-N
XLogP3.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,12,12-trimethyltetracyclo[8.5.0.02,6.011,13]pentadec-2-ene-6,7-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 4,12,12-trimethyltetracyclo[8.5.0.02,6.011,13]pentadec-2-ene-6,7-diol?
The IUPAC name of 4,12,12-trimethyltetracyclo[8.5.0.02,6.011,13]pentadec-2-ene-6,7-diol (CID 144749393) is 4,12,12-trimethyltetracyclo[8.5.0.02,6.011,13]pentadec-2-ene-6,7-diol.
What is the SMILES notation for 4,12,12-trimethyltetracyclo[8.5.0.02,6.011,13]pentadec-2-ene-6,7-diol?
The canonical SMILES for 4,12,12-trimethyltetracyclo[8.5.0.02,6.011,13]pentadec-2-ene-6,7-diol is CC1C=C2C3CCC4C(C3CCC(O)C2(O)C1)C4(C)C.
What is the InChIKey of 4,12,12-trimethyltetracyclo[8.5.0.02,6.011,13]pentadec-2-ene-6,7-diol?
The InChIKey is TXOBIPSDHSMMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-10-8-14-11-4-6-13-16(17(13,2)3)12(11)5-7-15(19)18(14,20)9-10/h8,10-13,15-16,19-20H,4-7,9H2,1-3H3.
What are the key properties of 4,12,12-trimethyltetracyclo[8.5.0.02,6.011,13]pentadec-2-ene-6,7-diol?
4,12,12-trimethyltetracyclo[8.5.0.02,6.011,13]pentadec-2-ene-6,7-diol has a molecular weight of 276.42 g/mol, XLogP of 3.14, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12,12-trimethyltetracyclo[8.5.0.02,6.011,13]pentadec-2-ene-6,7-diol is sourced from PubChem (CID 144749393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).