(1S,6R)-6-methyl-2-oxatricyclo[9.4.0.01,6]pentadeca-11,14-diene-3,13-dione

C15H18O3 — CID 66557279

IUPAC(1S,6R)-6-methyl-2-oxatricyclo[9.4.0.01,6]pentadeca-11,14-diene-3,13-dione
SMILESC[C@]12CCCCC3=CC(=O)C=C[C@@]31OC(=O)CC2
InChIInChI=1S/C15H18O3/c1-14-7-3-2-4-11-10-12(16)5-9-15(11,14)18-13(17)6-8-14/h5,9-10H,2-4,6-8H2,1H3/t14-,15-/m1/s1
InChIKeyUXYHGCGHLMBAGW-HUUCEWRRSA-N
MW246.31 g/mol
LogP2.71
Rot. Bonds

About (1S,6R)-6-methyl-2-oxatricyclo[9.4.0.01,6]pentadeca-11,14-diene-3,13-dione

(1S,6R)-6-methyl-2-oxatricyclo[9.4.0.01,6]pentadeca-11,14-diene-3,13-dione (PubChem CID 66557279) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (1S,6R)-6-methyl-2-oxatricyclo[9.4.0.01,6]pentadeca-11,14-diene-3,13-dione.

Molecular Properties

Compound Name(1S,6R)-6-methyl-2-oxatricyclo[9.4.0.01,6]pentadeca-11,14-diene-3,13-dione
PubChem CID66557279
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(1S,6R)-6-methyl-2-oxatricyclo[9.4.0.01,6]pentadeca-11,14-diene-3,13-dione
SMILESC[C@]12CCCCC3=CC(=O)C=C[C@@]31OC(=O)CC2
InChIInChI=1S/C15H18O3/c1-14-7-3-2-4-11-10-12(16)5-9-15(11,14)18-13(17)6-8-14/h5,9-10H,2-4,6-8H2,1H3/t14-,15-/m1/s1
InChIKeyUXYHGCGHLMBAGW-HUUCEWRRSA-N
XLogP2.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-methyl-2-oxatricyclo[9.4.0.01,6]pentadeca-11,14-diene-3,13-dione?
The IUPAC name of (1S,6R)-6-methyl-2-oxatricyclo[9.4.0.01,6]pentadeca-11,14-diene-3,13-dione (CID 66557279) is (1S,6R)-6-methyl-2-oxatricyclo[9.4.0.01,6]pentadeca-11,14-diene-3,13-dione.
What is the SMILES notation for (1S,6R)-6-methyl-2-oxatricyclo[9.4.0.01,6]pentadeca-11,14-diene-3,13-dione?
The canonical SMILES for (1S,6R)-6-methyl-2-oxatricyclo[9.4.0.01,6]pentadeca-11,14-diene-3,13-dione is C[C@]12CCCCC3=CC(=O)C=C[C@@]31OC(=O)CC2.
What is the InChIKey of (1S,6R)-6-methyl-2-oxatricyclo[9.4.0.01,6]pentadeca-11,14-diene-3,13-dione?
The InChIKey is UXYHGCGHLMBAGW-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H18O3/c1-14-7-3-2-4-11-10-12(16)5-9-15(11,14)18-13(17)6-8-14/h5,9-10H,2-4,6-8H2,1H3/t14-,15-/m1/s1.
What are the key properties of (1S,6R)-6-methyl-2-oxatricyclo[9.4.0.01,6]pentadeca-11,14-diene-3,13-dione?
(1S,6R)-6-methyl-2-oxatricyclo[9.4.0.01,6]pentadeca-11,14-diene-3,13-dione has a molecular weight of 246.31 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-methyl-2-oxatricyclo[9.4.0.01,6]pentadeca-11,14-diene-3,13-dione is sourced from PubChem (CID 66557279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).