[(1R,8R)-3,6-dihydroxy-1-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl] acetate

C13H12O4 — CID 97049996

IUPAC[(1R,8R)-3,6-dihydroxy-1-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl] acetate
SMILESCC(=O)O[C@@]12C=C[C@@H](C1)c1c(O)ccc(O)c12
InChIInChI=1S/C13H12O4/c1-7(14)17-13-5-4-8(6-13)11-9(15)2-3-10(16)12(11)13/h2-5,8,15-16H,6H2,1H3/t8-,13-/m0/s1
InChIKeyDOLDTEAUSQCVAQ-SDBXPKJASA-N
MW232.23 g/mol
LogP1.91
Rot. Bonds1

About [(1R,8R)-3,6-dihydroxy-1-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl] acetate

[(1R,8R)-3,6-dihydroxy-1-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl] acetate (PubChem CID 97049996) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is [(1R,8R)-3,6-dihydroxy-1-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl] acetate.

Molecular Properties

Compound Name[(1R,8R)-3,6-dihydroxy-1-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl] acetate
PubChem CID97049996
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name[(1R,8R)-3,6-dihydroxy-1-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl] acetate
SMILESCC(=O)O[C@@]12C=C[C@@H](C1)c1c(O)ccc(O)c12
InChIInChI=1S/C13H12O4/c1-7(14)17-13-5-4-8(6-13)11-9(15)2-3-10(16)12(11)13/h2-5,8,15-16H,6H2,1H3/t8-,13-/m0/s1
InChIKeyDOLDTEAUSQCVAQ-SDBXPKJASA-N
XLogP1.91
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,8R)-3,6-dihydroxy-1-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl] acetate?
The IUPAC name of [(1R,8R)-3,6-dihydroxy-1-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl] acetate (CID 97049996) is [(1R,8R)-3,6-dihydroxy-1-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl] acetate.
What is the SMILES notation for [(1R,8R)-3,6-dihydroxy-1-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl] acetate?
The canonical SMILES for [(1R,8R)-3,6-dihydroxy-1-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl] acetate is CC(=O)O[C@@]12C=C[C@@H](C1)c1c(O)ccc(O)c12.
What is the InChIKey of [(1R,8R)-3,6-dihydroxy-1-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl] acetate?
The InChIKey is DOLDTEAUSQCVAQ-SDBXPKJASA-N. The full InChI is InChI=1S/C13H12O4/c1-7(14)17-13-5-4-8(6-13)11-9(15)2-3-10(16)12(11)13/h2-5,8,15-16H,6H2,1H3/t8-,13-/m0/s1.
What are the key properties of [(1R,8R)-3,6-dihydroxy-1-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl] acetate?
[(1R,8R)-3,6-dihydroxy-1-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl] acetate has a molecular weight of 232.23 g/mol, XLogP of 1.91, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8R)-3,6-dihydroxy-1-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl] acetate is sourced from PubChem (CID 97049996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).