(2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one

C9H10O2 — CID 57051586

IUPAC(2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one
SMILESO=C1OC[C@@H]2[C@@H]3CC=C(C3)[C@@H]12
InChIInChI=1S/C9H10O2/c10-9-8-6-2-1-5(3-6)7(8)4-11-9/h2,5,7-8H,1,3-4H2/t5-,7-,8-/m1/s1
InChIKeyOVEYUSLXYNLLMA-LPBLVHEISA-N
MW150.18 g/mol
LogP1.13
Rot. Bonds

About (2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one

(2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one (PubChem CID 57051586) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is (2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one.

Molecular Properties

Compound Name(2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one
PubChem CID57051586
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name(2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one
SMILESO=C1OC[C@@H]2[C@@H]3CC=C(C3)[C@@H]12
InChIInChI=1S/C9H10O2/c10-9-8-6-2-1-5(3-6)7(8)4-11-9/h2,5,7-8H,1,3-4H2/t5-,7-,8-/m1/s1
InChIKeyOVEYUSLXYNLLMA-LPBLVHEISA-N
XLogP1.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.13
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

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Himic anhydride
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Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
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Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2R,3R,4S)-rel-
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Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2S,3S,4S)-rel-
CID 131866362
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CID 428883
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CID 262983

Frequently Asked Questions

What is the IUPAC name of (2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one?
The IUPAC name of (2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one (CID 57051586) is (2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one.
What is the SMILES notation for (2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one?
The canonical SMILES for (2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one is O=C1OC[C@@H]2[C@@H]3CC=C(C3)[C@@H]12.
What is the InChIKey of (2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one?
The InChIKey is OVEYUSLXYNLLMA-LPBLVHEISA-N. The full InChI is InChI=1S/C9H10O2/c10-9-8-6-2-1-5(3-6)7(8)4-11-9/h2,5,7-8H,1,3-4H2/t5-,7-,8-/m1/s1.
What are the key properties of (2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one?
(2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one has a molecular weight of 150.18 g/mol, XLogP of 1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one is sourced from PubChem (CID 57051586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).