(1S,7S)-5-cyclohexylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one

C16H18O2 — CID 102226301

IUPAC(1S,7S)-5-cyclohexylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one
SMILESO=C1C=C[C@@H]2O[C@H]1C1C(=C3CCCCC3)C=CC12
InChIInChI=1S/C16H18O2/c17-13-8-9-14-12-7-6-11(15(12)16(13)18-14)10-4-2-1-3-5-10/h6-9,12,14-16H,1-5H2/t12?,14-,15?,16+/m0/s1
InChIKeyRGSPJFKIGOGZJK-OMFOHFGMSA-N
MW242.32 g/mol
LogP2.96
Rot. Bonds

About (1S,7S)-5-cyclohexylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one

(1S,7S)-5-cyclohexylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one (PubChem CID 102226301) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is (1S,7S)-5-cyclohexylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one.

Molecular Properties

Compound Name(1S,7S)-5-cyclohexylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one
PubChem CID102226301
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name(1S,7S)-5-cyclohexylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one
SMILESO=C1C=C[C@@H]2O[C@H]1C1C(=C3CCCCC3)C=CC12
InChIInChI=1S/C16H18O2/c17-13-8-9-14-12-7-6-11(15(12)16(13)18-14)10-4-2-1-3-5-10/h6-9,12,14-16H,1-5H2/t12?,14-,15?,16+/m0/s1
InChIKeyRGSPJFKIGOGZJK-OMFOHFGMSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,7S)-5-cyclohexylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one?
The IUPAC name of (1S,7S)-5-cyclohexylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one (CID 102226301) is (1S,7S)-5-cyclohexylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one.
What is the SMILES notation for (1S,7S)-5-cyclohexylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one?
The canonical SMILES for (1S,7S)-5-cyclohexylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one is O=C1C=C[C@@H]2O[C@H]1C1C(=C3CCCCC3)C=CC12.
What is the InChIKey of (1S,7S)-5-cyclohexylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one?
The InChIKey is RGSPJFKIGOGZJK-OMFOHFGMSA-N. The full InChI is InChI=1S/C16H18O2/c17-13-8-9-14-12-7-6-11(15(12)16(13)18-14)10-4-2-1-3-5-10/h6-9,12,14-16H,1-5H2/t12?,14-,15?,16+/m0/s1.
What are the key properties of (1S,7S)-5-cyclohexylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one?
(1S,7S)-5-cyclohexylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one has a molecular weight of 242.32 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-5-cyclohexylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one is sourced from PubChem (CID 102226301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).