(1S,2R,4R,6R)-3-oxatricyclo[4.3.0.02,4]non-7-en-5-one

C8H8O2 — CID 25138563

IUPAC(1S,2R,4R,6R)-3-oxatricyclo[4.3.0.02,4]non-7-en-5-one
SMILESO=C1[C@@H]2C=CC[C@@H]2[C@H]2O[C@@H]12
InChIInChI=1S/C8H8O2/c9-6-4-2-1-3-5(4)7-8(6)10-7/h1-2,4-5,7-8H,3H2/t4-,5+,7-,8+/m1/s1
InChIKeyAPRDXCCOGNRMJE-ROHCDXGRSA-N
MW136.15 g/mol
LogP0.53
Rot. Bonds

About (1S,2R,4R,6R)-3-oxatricyclo[4.3.0.02,4]non-7-en-5-one

(1S,2R,4R,6R)-3-oxatricyclo[4.3.0.02,4]non-7-en-5-one (PubChem CID 25138563) has the molecular formula C8H8O2 and a molecular weight of 136.15 g/mol. Its IUPAC name is (1S,2R,4R,6R)-3-oxatricyclo[4.3.0.02,4]non-7-en-5-one.

Molecular Properties

Compound Name(1S,2R,4R,6R)-3-oxatricyclo[4.3.0.02,4]non-7-en-5-one
PubChem CID25138563
Molecular FormulaC8H8O2
Molecular Weight136.15 g/mol
Exact Mass136.05
IUPAC Name(1S,2R,4R,6R)-3-oxatricyclo[4.3.0.02,4]non-7-en-5-one
SMILESO=C1[C@@H]2C=CC[C@@H]2[C@H]2O[C@@H]12
InChIInChI=1S/C8H8O2/c9-6-4-2-1-3-5(4)7-8(6)10-7/h1-2,4-5,7-8H,3H2/t4-,5+,7-,8+/m1/s1
InChIKeyAPRDXCCOGNRMJE-ROHCDXGRSA-N
XLogP0.53
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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CID 125487330
(1S,4aS,4bS,8S,8aS,9aS)-1,8-dimethyl-1,4,4a,4b,5,8,8a,9a-octahydrofluoren-9-one
CID 10910958
(3aR,6aS)-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione
CID 102109216
1a,2a,3,6,6a,7a-hexahydronaphtho[2,3-b]oxirene-2,7-dione
CID 130028036
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CID 10986171
(1S,2R,6S,7S,9R)-6-methyl-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-en-8-one
CID 50897676
(1R,8S,9R,13S,15R)-15-methyl-14-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),11-dien-6-one
CID 11276282
(3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 6542292
(2S,4S,6S,7R,8R)-7-hydroxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one
CID 101175778
(3aR,4R,7aS)-4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 98047488
4-iodo-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 150351814

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,6R)-3-oxatricyclo[4.3.0.02,4]non-7-en-5-one?
The IUPAC name of (1S,2R,4R,6R)-3-oxatricyclo[4.3.0.02,4]non-7-en-5-one (CID 25138563) is (1S,2R,4R,6R)-3-oxatricyclo[4.3.0.02,4]non-7-en-5-one.
What is the SMILES notation for (1S,2R,4R,6R)-3-oxatricyclo[4.3.0.02,4]non-7-en-5-one?
The canonical SMILES for (1S,2R,4R,6R)-3-oxatricyclo[4.3.0.02,4]non-7-en-5-one is O=C1[C@@H]2C=CC[C@@H]2[C@H]2O[C@@H]12.
What is the InChIKey of (1S,2R,4R,6R)-3-oxatricyclo[4.3.0.02,4]non-7-en-5-one?
The InChIKey is APRDXCCOGNRMJE-ROHCDXGRSA-N. The full InChI is InChI=1S/C8H8O2/c9-6-4-2-1-3-5(4)7-8(6)10-7/h1-2,4-5,7-8H,3H2/t4-,5+,7-,8+/m1/s1.
What are the key properties of (1S,2R,4R,6R)-3-oxatricyclo[4.3.0.02,4]non-7-en-5-one?
(1S,2R,4R,6R)-3-oxatricyclo[4.3.0.02,4]non-7-en-5-one has a molecular weight of 136.15 g/mol, XLogP of 0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,6R)-3-oxatricyclo[4.3.0.02,4]non-7-en-5-one is sourced from PubChem (CID 25138563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).