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

C17H20O2 — CID 102226298

IUPAC(1S,7S)-5-cycloheptylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one
SMILESO=C1C=C[C@@H]2O[C@H]1C1C(=C3CCCCCC3)C=CC12
InChIInChI=1S/C17H20O2/c18-14-9-10-15-13-8-7-12(16(13)17(14)19-15)11-5-3-1-2-4-6-11/h7-10,13,15-17H,1-6H2/t13?,15-,16?,17+/m0/s1
InChIKeyBJRDERKXZYDZMX-LRSKPHEKSA-N
MW256.34 g/mol
LogP3.35
Rot. Bonds

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

(1S,7S)-5-cycloheptylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one (PubChem CID 102226298) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is (1S,7S)-5-cycloheptylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one.

Molecular Properties

Compound Name(1S,7S)-5-cycloheptylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one
PubChem CID102226298
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name(1S,7S)-5-cycloheptylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one
SMILESO=C1C=C[C@@H]2O[C@H]1C1C(=C3CCCCCC3)C=CC12
InChIInChI=1S/C17H20O2/c18-14-9-10-15-13-8-7-12(16(13)17(14)19-15)11-5-3-1-2-4-6-11/h7-10,13,15-17H,1-6H2/t13?,15-,16?,17+/m0/s1
InChIKeyBJRDERKXZYDZMX-LRSKPHEKSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,7S)-5-cycloheptylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one?
The IUPAC name of (1S,7S)-5-cycloheptylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one (CID 102226298) is (1S,7S)-5-cycloheptylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one.
What is the SMILES notation for (1S,7S)-5-cycloheptylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one?
The canonical SMILES for (1S,7S)-5-cycloheptylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one is O=C1C=C[C@@H]2O[C@H]1C1C(=C3CCCCCC3)C=CC12.
What is the InChIKey of (1S,7S)-5-cycloheptylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one?
The InChIKey is BJRDERKXZYDZMX-LRSKPHEKSA-N. The full InChI is InChI=1S/C17H20O2/c18-14-9-10-15-13-8-7-12(16(13)17(14)19-15)11-5-3-1-2-4-6-11/h7-10,13,15-17H,1-6H2/t13?,15-,16?,17+/m0/s1.
What are the key properties of (1S,7S)-5-cycloheptylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one?
(1S,7S)-5-cycloheptylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one has a molecular weight of 256.34 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-5-cycloheptylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one is sourced from PubChem (CID 102226298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).