(1R,6S,7S)-3-oxatricyclo[5.4.0.01,6]undecan-5-one

C10H14O2 — CID 10725732

IUPAC(1R,6S,7S)-3-oxatricyclo[5.4.0.01,6]undecan-5-one
SMILESO=C1COC[C@]23CCCC[C@H]2[C@H]13
InChIInChI=1S/C10H14O2/c11-8-5-12-6-10-4-2-1-3-7(10)9(8)10/h7,9H,1-6H2/t7-,9+,10+/m0/s1
InChIKeyORKIDQZKJPVFKO-FXBDTBDDSA-N
MW166.22 g/mol
LogP1.39
Rot. Bonds

About (1R,6S,7S)-3-oxatricyclo[5.4.0.01,6]undecan-5-one

(1R,6S,7S)-3-oxatricyclo[5.4.0.01,6]undecan-5-one (PubChem CID 10725732) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (1R,6S,7S)-3-oxatricyclo[5.4.0.01,6]undecan-5-one.

Molecular Properties

Compound Name(1R,6S,7S)-3-oxatricyclo[5.4.0.01,6]undecan-5-one
PubChem CID10725732
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(1R,6S,7S)-3-oxatricyclo[5.4.0.01,6]undecan-5-one
SMILESO=C1COC[C@]23CCCC[C@H]2[C@H]13
InChIInChI=1S/C10H14O2/c11-8-5-12-6-10-4-2-1-3-7(10)9(8)10/h7,9H,1-6H2/t7-,9+,10+/m0/s1
InChIKeyORKIDQZKJPVFKO-FXBDTBDDSA-N
XLogP1.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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10,10-dimethylbicyclo[7.2.0]undecan-2-one
CID 91392358
(1S,5R,6R,7R)-6-tert-butyltricyclo[5.4.0.01,5]undecan-8-one
CID 102446629
4-[1-(4,5-dioxooxolan-3-yl)cyclohexyl]oxolane-2,3-dione
CID 155714939
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CID 5254677
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CID 130992733

Frequently Asked Questions

What is the IUPAC name of (1R,6S,7S)-3-oxatricyclo[5.4.0.01,6]undecan-5-one?
The IUPAC name of (1R,6S,7S)-3-oxatricyclo[5.4.0.01,6]undecan-5-one (CID 10725732) is (1R,6S,7S)-3-oxatricyclo[5.4.0.01,6]undecan-5-one.
What is the SMILES notation for (1R,6S,7S)-3-oxatricyclo[5.4.0.01,6]undecan-5-one?
The canonical SMILES for (1R,6S,7S)-3-oxatricyclo[5.4.0.01,6]undecan-5-one is O=C1COC[C@]23CCCC[C@H]2[C@H]13.
What is the InChIKey of (1R,6S,7S)-3-oxatricyclo[5.4.0.01,6]undecan-5-one?
The InChIKey is ORKIDQZKJPVFKO-FXBDTBDDSA-N. The full InChI is InChI=1S/C10H14O2/c11-8-5-12-6-10-4-2-1-3-7(10)9(8)10/h7,9H,1-6H2/t7-,9+,10+/m0/s1.
What are the key properties of (1R,6S,7S)-3-oxatricyclo[5.4.0.01,6]undecan-5-one?
(1R,6S,7S)-3-oxatricyclo[5.4.0.01,6]undecan-5-one has a molecular weight of 166.22 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7S)-3-oxatricyclo[5.4.0.01,6]undecan-5-one is sourced from PubChem (CID 10725732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).