(1R,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-3,10-diol

C15H12O2 — CID 58218990

IUPAC(1R,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-3,10-diol
SMILESOc1c2c(c(O)c3ccccc13)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C15H12O2/c16-14-10-3-1-2-4-11(10)15(17)13-9-6-5-8(7-9)12(13)14/h1-6,8-9,16-17H,7H2/t8-,9+
InChIKeyOIVUMSUWJNHLQC-DTORHVGOSA-N
MW224.26 g/mol
LogP3.39
Rot. Bonds

About (1R,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-3,10-diol

(1R,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-3,10-diol (PubChem CID 58218990) has the molecular formula C15H12O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is (1R,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-3,10-diol.

Molecular Properties

Compound Name(1R,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-3,10-diol
PubChem CID58218990
Molecular FormulaC15H12O2
Molecular Weight224.26 g/mol
Exact Mass224.08
IUPAC Name(1R,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-3,10-diol
SMILESOc1c2c(c(O)c3ccccc13)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C15H12O2/c16-14-10-3-1-2-4-11(10)15(17)13-9-6-5-8(7-9)12(13)14/h1-6,8-9,16-17H,7H2/t8-,9+
InChIKeyOIVUMSUWJNHLQC-DTORHVGOSA-N
XLogP3.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-3,10-diol?
The IUPAC name of (1R,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-3,10-diol (CID 58218990) is (1R,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-3,10-diol.
What is the SMILES notation for (1R,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-3,10-diol?
The canonical SMILES for (1R,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-3,10-diol is Oc1c2c(c(O)c3ccccc13)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-3,10-diol?
The InChIKey is OIVUMSUWJNHLQC-DTORHVGOSA-N. The full InChI is InChI=1S/C15H12O2/c16-14-10-3-1-2-4-11(10)15(17)13-9-6-5-8(7-9)12(13)14/h1-6,8-9,16-17H,7H2/t8-,9+.
What are the key properties of (1R,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-3,10-diol?
(1R,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-3,10-diol has a molecular weight of 224.26 g/mol, XLogP of 3.39, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-3,10-diol is sourced from PubChem (CID 58218990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).