(1S,8R,9S)-5-methoxy-4,8-dimethyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C15H18O3 — CID 46846153

IUPAC(1S,8R,9S)-5-methoxy-4,8-dimethyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1cc2c(cc1C)[C@@H]1CC(=O)O[C@@H](C1)[C@@H]2C
InChIInChI=1S/C15H18O3/c1-8-4-12-10-5-14(18-15(16)6-10)9(2)11(12)7-13(8)17-3/h4,7,9-10,14H,5-6H2,1-3H3/t9-,10+,14+/m1/s1
InChIKeyADAJMIPBAZCEGS-BFVZDQMLSA-N
MW246.31 g/mol
LogP2.91
Rot. Bonds1

About (1S,8R,9S)-5-methoxy-4,8-dimethyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

(1S,8R,9S)-5-methoxy-4,8-dimethyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 46846153) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (1S,8R,9S)-5-methoxy-4,8-dimethyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name(1S,8R,9S)-5-methoxy-4,8-dimethyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID46846153
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(1S,8R,9S)-5-methoxy-4,8-dimethyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1cc2c(cc1C)[C@@H]1CC(=O)O[C@@H](C1)[C@@H]2C
InChIInChI=1S/C15H18O3/c1-8-4-12-10-5-14(18-15(16)6-10)9(2)11(12)7-13(8)17-3/h4,7,9-10,14H,5-6H2,1-3H3/t9-,10+,14+/m1/s1
InChIKeyADAJMIPBAZCEGS-BFVZDQMLSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,9S)-5-methoxy-4,8-dimethyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of (1S,8R,9S)-5-methoxy-4,8-dimethyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 46846153) is (1S,8R,9S)-5-methoxy-4,8-dimethyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for (1S,8R,9S)-5-methoxy-4,8-dimethyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for (1S,8R,9S)-5-methoxy-4,8-dimethyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is COc1cc2c(cc1C)[C@@H]1CC(=O)O[C@@H](C1)[C@@H]2C.
What is the InChIKey of (1S,8R,9S)-5-methoxy-4,8-dimethyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is ADAJMIPBAZCEGS-BFVZDQMLSA-N. The full InChI is InChI=1S/C15H18O3/c1-8-4-12-10-5-14(18-15(16)6-10)9(2)11(12)7-13(8)17-3/h4,7,9-10,14H,5-6H2,1-3H3/t9-,10+,14+/m1/s1.
What are the key properties of (1S,8R,9S)-5-methoxy-4,8-dimethyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
(1S,8R,9S)-5-methoxy-4,8-dimethyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 246.31 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9S)-5-methoxy-4,8-dimethyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 46846153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).