(1S,2R,7S,9R)-7-hydroxy-10,13,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-5,10-dien-4-one

C15H20O3 — CID 71719572

IUPAC(1S,2R,7S,9R)-7-hydroxy-10,13,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-5,10-dien-4-one
SMILESCC1=C[C@@H]2CC(C)(C)[C@H]1C[C@H](O)C1=CC(=O)O[C@@H]12
InChIInChI=1S/C15H20O3/c1-8-4-9-7-15(2,3)11(8)6-12(16)10-5-13(17)18-14(9)10/h4-5,9,11-12,14,16H,6-7H2,1-3H3/t9-,11+,12+,14-/m1/s1
InChIKeyOPFPNLNBWGYRAV-GASQSECBSA-N
MW248.32 g/mol
LogP2.21
Rot. Bonds

About (1S,2R,7S,9R)-7-hydroxy-10,13,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-5,10-dien-4-one

(1S,2R,7S,9R)-7-hydroxy-10,13,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-5,10-dien-4-one (PubChem CID 71719572) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1S,2R,7S,9R)-7-hydroxy-10,13,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-5,10-dien-4-one.

Molecular Properties

Compound Name(1S,2R,7S,9R)-7-hydroxy-10,13,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-5,10-dien-4-one
PubChem CID71719572
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1S,2R,7S,9R)-7-hydroxy-10,13,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-5,10-dien-4-one
SMILESCC1=C[C@@H]2CC(C)(C)[C@H]1C[C@H](O)C1=CC(=O)O[C@@H]12
InChIInChI=1S/C15H20O3/c1-8-4-9-7-15(2,3)11(8)6-12(16)10-5-13(17)18-14(9)10/h4-5,9,11-12,14,16H,6-7H2,1-3H3/t9-,11+,12+,14-/m1/s1
InChIKeyOPFPNLNBWGYRAV-GASQSECBSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,9R)-7-hydroxy-10,13,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-5,10-dien-4-one?
The IUPAC name of (1S,2R,7S,9R)-7-hydroxy-10,13,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-5,10-dien-4-one (CID 71719572) is (1S,2R,7S,9R)-7-hydroxy-10,13,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-5,10-dien-4-one.
What is the SMILES notation for (1S,2R,7S,9R)-7-hydroxy-10,13,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-5,10-dien-4-one?
The canonical SMILES for (1S,2R,7S,9R)-7-hydroxy-10,13,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-5,10-dien-4-one is CC1=C[C@@H]2CC(C)(C)[C@H]1C[C@H](O)C1=CC(=O)O[C@@H]12.
What is the InChIKey of (1S,2R,7S,9R)-7-hydroxy-10,13,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-5,10-dien-4-one?
The InChIKey is OPFPNLNBWGYRAV-GASQSECBSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-4-9-7-15(2,3)11(8)6-12(16)10-5-13(17)18-14(9)10/h4-5,9,11-12,14,16H,6-7H2,1-3H3/t9-,11+,12+,14-/m1/s1.
What are the key properties of (1S,2R,7S,9R)-7-hydroxy-10,13,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-5,10-dien-4-one?
(1S,2R,7S,9R)-7-hydroxy-10,13,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-5,10-dien-4-one has a molecular weight of 248.32 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,9R)-7-hydroxy-10,13,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-5,10-dien-4-one is sourced from PubChem (CID 71719572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).