(1R,2S,6R,7S)-3-oxatricyclo[5.2.1.02,6]dec-8-en-4-one

C9H10O2 — CID 10464494

IUPAC(1R,2S,6R,7S)-3-oxatricyclo[5.2.1.02,6]dec-8-en-4-one
SMILESO=C1C[C@H]2[C@@H](O1)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C9H10O2/c10-8-4-7-5-1-2-6(3-5)9(7)11-8/h1-2,5-7,9H,3-4H2/t5-,6+,7-,9+/m1/s1
InChIKeyZBUFMYLGKXLDIO-AYHNYZOXSA-N
MW150.18 g/mol
LogP1.12
Rot. Bonds

About (1R,2S,6R,7S)-3-oxatricyclo[5.2.1.02,6]dec-8-en-4-one

(1R,2S,6R,7S)-3-oxatricyclo[5.2.1.02,6]dec-8-en-4-one (PubChem CID 10464494) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is (1R,2S,6R,7S)-3-oxatricyclo[5.2.1.02,6]dec-8-en-4-one.

Molecular Properties

Compound Name(1R,2S,6R,7S)-3-oxatricyclo[5.2.1.02,6]dec-8-en-4-one
PubChem CID10464494
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name(1R,2S,6R,7S)-3-oxatricyclo[5.2.1.02,6]dec-8-en-4-one
SMILESO=C1C[C@H]2[C@@H](O1)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C9H10O2/c10-8-4-7-5-1-2-6(3-5)9(7)11-8/h1-2,5-7,9H,3-4H2/t5-,6+,7-,9+/m1/s1
InChIKeyZBUFMYLGKXLDIO-AYHNYZOXSA-N
XLogP1.12
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 ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-3-oxatricyclo[5.2.1.02,6]dec-8-en-4-one?
The IUPAC name of (1R,2S,6R,7S)-3-oxatricyclo[5.2.1.02,6]dec-8-en-4-one (CID 10464494) is (1R,2S,6R,7S)-3-oxatricyclo[5.2.1.02,6]dec-8-en-4-one.
What is the SMILES notation for (1R,2S,6R,7S)-3-oxatricyclo[5.2.1.02,6]dec-8-en-4-one?
The canonical SMILES for (1R,2S,6R,7S)-3-oxatricyclo[5.2.1.02,6]dec-8-en-4-one is O=C1C[C@H]2[C@@H](O1)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,2S,6R,7S)-3-oxatricyclo[5.2.1.02,6]dec-8-en-4-one?
The InChIKey is ZBUFMYLGKXLDIO-AYHNYZOXSA-N. The full InChI is InChI=1S/C9H10O2/c10-8-4-7-5-1-2-6(3-5)9(7)11-8/h1-2,5-7,9H,3-4H2/t5-,6+,7-,9+/m1/s1.
What are the key properties of (1R,2S,6R,7S)-3-oxatricyclo[5.2.1.02,6]dec-8-en-4-one?
(1R,2S,6R,7S)-3-oxatricyclo[5.2.1.02,6]dec-8-en-4-one has a molecular weight of 150.18 g/mol, XLogP of 1.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-3-oxatricyclo[5.2.1.02,6]dec-8-en-4-one is sourced from PubChem (CID 10464494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).