(1R,7S,9R)-7-ethenyl-3,10,10-trimethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one

C15H18O3 — CID 56957690

IUPAC(1R,7S,9R)-7-ethenyl-3,10,10-trimethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one
SMILESC=C[C@@H]1C[C@H]2O[C@]3(C=C(C)C(=O)C=C13)OC2(C)C
InChIInChI=1S/C15H18O3/c1-5-10-6-13-14(3,4)18-15(17-13)8-9(2)12(16)7-11(10)15/h5,7-8,10,13H,1,6H2,2-4H3/t10-,13-,15-/m1/s1
InChIKeyHVRKAUUTUFTJJG-WDBKCZKBSA-N
MW246.31 g/mol
LogP2.54
Rot. Bonds1

About (1R,7S,9R)-7-ethenyl-3,10,10-trimethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one

(1R,7S,9R)-7-ethenyl-3,10,10-trimethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one (PubChem CID 56957690) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (1R,7S,9R)-7-ethenyl-3,10,10-trimethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one.

Molecular Properties

Compound Name(1R,7S,9R)-7-ethenyl-3,10,10-trimethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one
PubChem CID56957690
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(1R,7S,9R)-7-ethenyl-3,10,10-trimethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one
SMILESC=C[C@@H]1C[C@H]2O[C@]3(C=C(C)C(=O)C=C13)OC2(C)C
InChIInChI=1S/C15H18O3/c1-5-10-6-13-14(3,4)18-15(17-13)8-9(2)12(16)7-11(10)15/h5,7-8,10,13H,1,6H2,2-4H3/t10-,13-,15-/m1/s1
InChIKeyHVRKAUUTUFTJJG-WDBKCZKBSA-N
XLogP2.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.54
H-Bond Donors ≤ 50
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 (1R,7S,9R)-7-ethenyl-3,10,10-trimethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one?
The IUPAC name of (1R,7S,9R)-7-ethenyl-3,10,10-trimethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one (CID 56957690) is (1R,7S,9R)-7-ethenyl-3,10,10-trimethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one.
What is the SMILES notation for (1R,7S,9R)-7-ethenyl-3,10,10-trimethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one?
The canonical SMILES for (1R,7S,9R)-7-ethenyl-3,10,10-trimethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one is C=C[C@@H]1C[C@H]2O[C@]3(C=C(C)C(=O)C=C13)OC2(C)C.
What is the InChIKey of (1R,7S,9R)-7-ethenyl-3,10,10-trimethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one?
The InChIKey is HVRKAUUTUFTJJG-WDBKCZKBSA-N. The full InChI is InChI=1S/C15H18O3/c1-5-10-6-13-14(3,4)18-15(17-13)8-9(2)12(16)7-11(10)15/h5,7-8,10,13H,1,6H2,2-4H3/t10-,13-,15-/m1/s1.
What are the key properties of (1R,7S,9R)-7-ethenyl-3,10,10-trimethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one?
(1R,7S,9R)-7-ethenyl-3,10,10-trimethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one has a molecular weight of 246.31 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,9R)-7-ethenyl-3,10,10-trimethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one is sourced from PubChem (CID 56957690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).