(1S,7S,9R)-10,13,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-2(6),4,10-trien-7-ol

C15H20O2 — CID 71718962

IUPAC(1S,7S,9R)-10,13,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-2(6),4,10-trien-7-ol
SMILESCC1=C[C@@H]2CC(C)(C)[C@H]1C[C@H](O)c1ccoc12
InChIInChI=1S/C15H20O2/c1-9-6-10-8-15(2,3)12(9)7-13(16)11-4-5-17-14(10)11/h4-6,10,12-13,16H,7-8H2,1-3H3/t10-,12+,13+/m1/s1
InChIKeyAURHAUOFBQPZMC-WXHSDQCUSA-N
MW232.32 g/mol
LogP3.79
Rot. Bonds

About (1S,7S,9R)-10,13,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-2(6),4,10-trien-7-ol

(1S,7S,9R)-10,13,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-2(6),4,10-trien-7-ol (PubChem CID 71718962) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (1S,7S,9R)-10,13,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-2(6),4,10-trien-7-ol.

Molecular Properties

Compound Name(1S,7S,9R)-10,13,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-2(6),4,10-trien-7-ol
PubChem CID71718962
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(1S,7S,9R)-10,13,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-2(6),4,10-trien-7-ol
SMILESCC1=C[C@@H]2CC(C)(C)[C@H]1C[C@H](O)c1ccoc12
InChIInChI=1S/C15H20O2/c1-9-6-10-8-15(2,3)12(9)7-13(16)11-4-5-17-14(10)11/h4-6,10,12-13,16H,7-8H2,1-3H3/t10-,12+,13+/m1/s1
InChIKeyAURHAUOFBQPZMC-WXHSDQCUSA-N
XLogP3.79
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,7S,9R)-10,13,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-2(6),4,10-trien-7-ol?
The IUPAC name of (1S,7S,9R)-10,13,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-2(6),4,10-trien-7-ol (CID 71718962) is (1S,7S,9R)-10,13,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-2(6),4,10-trien-7-ol.
What is the SMILES notation for (1S,7S,9R)-10,13,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-2(6),4,10-trien-7-ol?
The canonical SMILES for (1S,7S,9R)-10,13,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-2(6),4,10-trien-7-ol is CC1=C[C@@H]2CC(C)(C)[C@H]1C[C@H](O)c1ccoc12.
What is the InChIKey of (1S,7S,9R)-10,13,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-2(6),4,10-trien-7-ol?
The InChIKey is AURHAUOFBQPZMC-WXHSDQCUSA-N. The full InChI is InChI=1S/C15H20O2/c1-9-6-10-8-15(2,3)12(9)7-13(16)11-4-5-17-14(10)11/h4-6,10,12-13,16H,7-8H2,1-3H3/t10-,12+,13+/m1/s1.
What are the key properties of (1S,7S,9R)-10,13,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-2(6),4,10-trien-7-ol?
(1S,7S,9R)-10,13,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-2(6),4,10-trien-7-ol has a molecular weight of 232.32 g/mol, XLogP of 3.79, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,9R)-10,13,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-2(6),4,10-trien-7-ol is sourced from PubChem (CID 71718962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).