(1S,5S,7R)-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one

C10H12O2 — CID 56594803

IUPAC(1S,5S,7R)-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one
SMILESO=C1C=C[C@H]2C[C@@H]3CCC[C@@]13O2
InChIInChI=1S/C10H12O2/c11-9-4-3-8-6-7-2-1-5-10(7,9)12-8/h3-4,7-8H,1-2,5-6H2/t7-,8-,10-/m0/s1
InChIKeyGXOJLYIBJNPXDJ-NRPADANISA-N
MW164.20 g/mol
LogP1.45
Rot. Bonds

About (1S,5S,7R)-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one

(1S,5S,7R)-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one (PubChem CID 56594803) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is (1S,5S,7R)-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one.

Molecular Properties

Compound Name(1S,5S,7R)-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one
PubChem CID56594803
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name(1S,5S,7R)-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one
SMILESO=C1C=C[C@H]2C[C@@H]3CCC[C@@]13O2
InChIInChI=1S/C10H12O2/c11-9-4-3-8-6-7-2-1-5-10(7,9)12-8/h3-4,7-8H,1-2,5-6H2/t7-,8-,10-/m0/s1
InChIKeyGXOJLYIBJNPXDJ-NRPADANISA-N
XLogP1.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,4R,5R,7R)-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one
CID 11458679
11-Oxatricyclo[5.3.1.01,5]undeca-4,8-dien-10-one
CID 130036435
(1S,7R)-11-oxatricyclo[5.3.1.01,5]undeca-4,8-dien-10-one
CID 130985797
(1R,5R,7S)-5-methyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one
CID 134910864
3-Prop-2-enyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one
CID 134965005
(1R,4R,5S,7S)-5-methyl-4-propyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one
CID 134987174
15-Oxatetracyclo[7.5.1.01,11.03,8]pentadec-3(8)-en-2-one
CID 135009609
1,2,3,7,8,8a-Hexahydro-6H-3a,7-epoxyazulen-6-one
CID 12789276
4-Methylidene-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one
CID 14315361
(1S,5S,6S,7S)-6-methyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one
CID 102430835
8-Methyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one
CID 130036456
6-Methylidene-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one
CID 130036457

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R)-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one?
The IUPAC name of (1S,5S,7R)-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one (CID 56594803) is (1S,5S,7R)-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one.
What is the SMILES notation for (1S,5S,7R)-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one?
The canonical SMILES for (1S,5S,7R)-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one is O=C1C=C[C@H]2C[C@@H]3CCC[C@@]13O2.
What is the InChIKey of (1S,5S,7R)-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one?
The InChIKey is GXOJLYIBJNPXDJ-NRPADANISA-N. The full InChI is InChI=1S/C10H12O2/c11-9-4-3-8-6-7-2-1-5-10(7,9)12-8/h3-4,7-8H,1-2,5-6H2/t7-,8-,10-/m0/s1.
What are the key properties of (1S,5S,7R)-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one?
(1S,5S,7R)-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one has a molecular weight of 164.20 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R)-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one is sourced from PubChem (CID 56594803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).