(1S,5R,7S)-6-methylidene-11-oxatricyclo[5.3.1.01,5]undecan-8-one

C11H14O2 — CID 130765312

IUPAC(1S,5R,7S)-6-methylidene-11-oxatricyclo[5.3.1.01,5]undecan-8-one
SMILESC=C1[C@@H]2O[C@@]3(CCC[C@H]13)CCC2=O
InChIInChI=1S/C11H14O2/c1-7-8-3-2-5-11(8)6-4-9(12)10(7)13-11/h8,10H,1-6H2/t8-,10+,11+/m1/s1
InChIKeyOBHDXHOLQNSQCJ-MIMYLULJSA-N
MW178.23 g/mol
LogP1.84
Rot. Bonds

About (1S,5R,7S)-6-methylidene-11-oxatricyclo[5.3.1.01,5]undecan-8-one

(1S,5R,7S)-6-methylidene-11-oxatricyclo[5.3.1.01,5]undecan-8-one (PubChem CID 130765312) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (1S,5R,7S)-6-methylidene-11-oxatricyclo[5.3.1.01,5]undecan-8-one.

Molecular Properties

Compound Name(1S,5R,7S)-6-methylidene-11-oxatricyclo[5.3.1.01,5]undecan-8-one
PubChem CID130765312
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(1S,5R,7S)-6-methylidene-11-oxatricyclo[5.3.1.01,5]undecan-8-one
SMILESC=C1[C@@H]2O[C@@]3(CCC[C@H]13)CCC2=O
InChIInChI=1S/C11H14O2/c1-7-8-3-2-5-11(8)6-4-9(12)10(7)13-11/h8,10H,1-6H2/t8-,10+,11+/m1/s1
InChIKeyOBHDXHOLQNSQCJ-MIMYLULJSA-N
XLogP1.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,5S,7R)-6-methylidene-11-oxatricyclo[5.3.1.01,5]undecan-8-one
CID 11499310
(1R,7R)-11-oxatricyclo[5.3.1.01,5]undec-4-en-8-one
CID 134864360
4-Methylidene-11-oxatricyclo[5.3.1.01,5]undecan-10-one
CID 14315363

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S)-6-methylidene-11-oxatricyclo[5.3.1.01,5]undecan-8-one?
The IUPAC name of (1S,5R,7S)-6-methylidene-11-oxatricyclo[5.3.1.01,5]undecan-8-one (CID 130765312) is (1S,5R,7S)-6-methylidene-11-oxatricyclo[5.3.1.01,5]undecan-8-one.
What is the SMILES notation for (1S,5R,7S)-6-methylidene-11-oxatricyclo[5.3.1.01,5]undecan-8-one?
The canonical SMILES for (1S,5R,7S)-6-methylidene-11-oxatricyclo[5.3.1.01,5]undecan-8-one is C=C1[C@@H]2O[C@@]3(CCC[C@H]13)CCC2=O.
What is the InChIKey of (1S,5R,7S)-6-methylidene-11-oxatricyclo[5.3.1.01,5]undecan-8-one?
The InChIKey is OBHDXHOLQNSQCJ-MIMYLULJSA-N. The full InChI is InChI=1S/C11H14O2/c1-7-8-3-2-5-11(8)6-4-9(12)10(7)13-11/h8,10H,1-6H2/t8-,10+,11+/m1/s1.
What are the key properties of (1S,5R,7S)-6-methylidene-11-oxatricyclo[5.3.1.01,5]undecan-8-one?
(1S,5R,7S)-6-methylidene-11-oxatricyclo[5.3.1.01,5]undecan-8-one has a molecular weight of 178.23 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S)-6-methylidene-11-oxatricyclo[5.3.1.01,5]undecan-8-one is sourced from PubChem (CID 130765312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).