(1R,4S,7R,8S)-5-oxatricyclo[5.2.1.04,8]dec-2-en-9-one

C9H10O2 — CID 11964248

IUPAC(1R,4S,7R,8S)-5-oxatricyclo[5.2.1.04,8]dec-2-en-9-one
SMILESO=C1[C@H]2[C@@H]3CO[C@H]2C=C[C@H]1C3
InChIInChI=1S/C9H10O2/c10-9-5-1-2-7-8(9)6(3-5)4-11-7/h1-2,5-8H,3-4H2/t5-,6-,7-,8-/m0/s1
InChIKeyCDFUMILKLRRAEL-XAMCCFCMSA-N
MW150.18 g/mol
LogP0.78
Rot. Bonds

About (1R,4S,7R,8S)-5-oxatricyclo[5.2.1.04,8]dec-2-en-9-one

(1R,4S,7R,8S)-5-oxatricyclo[5.2.1.04,8]dec-2-en-9-one (PubChem CID 11964248) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is (1R,4S,7R,8S)-5-oxatricyclo[5.2.1.04,8]dec-2-en-9-one.

Molecular Properties

Compound Name(1R,4S,7R,8S)-5-oxatricyclo[5.2.1.04,8]dec-2-en-9-one
PubChem CID11964248
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name(1R,4S,7R,8S)-5-oxatricyclo[5.2.1.04,8]dec-2-en-9-one
SMILESO=C1[C@H]2[C@@H]3CO[C@H]2C=C[C@H]1C3
InChIInChI=1S/C9H10O2/c10-9-5-1-2-7-8(9)6(3-5)4-11-7/h1-2,5-8H,3-4H2/t5-,6-,7-,8-/m0/s1
InChIKeyCDFUMILKLRRAEL-XAMCCFCMSA-N
XLogP0.78
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 ≤ 50.78
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,4S,7R,8S)-5-oxatricyclo[5.2.1.04,8]dec-2-en-9-one?
The IUPAC name of (1R,4S,7R,8S)-5-oxatricyclo[5.2.1.04,8]dec-2-en-9-one (CID 11964248) is (1R,4S,7R,8S)-5-oxatricyclo[5.2.1.04,8]dec-2-en-9-one.
What is the SMILES notation for (1R,4S,7R,8S)-5-oxatricyclo[5.2.1.04,8]dec-2-en-9-one?
The canonical SMILES for (1R,4S,7R,8S)-5-oxatricyclo[5.2.1.04,8]dec-2-en-9-one is O=C1[C@H]2[C@@H]3CO[C@H]2C=C[C@H]1C3.
What is the InChIKey of (1R,4S,7R,8S)-5-oxatricyclo[5.2.1.04,8]dec-2-en-9-one?
The InChIKey is CDFUMILKLRRAEL-XAMCCFCMSA-N. The full InChI is InChI=1S/C9H10O2/c10-9-5-1-2-7-8(9)6(3-5)4-11-7/h1-2,5-8H,3-4H2/t5-,6-,7-,8-/m0/s1.
What are the key properties of (1R,4S,7R,8S)-5-oxatricyclo[5.2.1.04,8]dec-2-en-9-one?
(1R,4S,7R,8S)-5-oxatricyclo[5.2.1.04,8]dec-2-en-9-one has a molecular weight of 150.18 g/mol, XLogP of 0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7R,8S)-5-oxatricyclo[5.2.1.04,8]dec-2-en-9-one is sourced from PubChem (CID 11964248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).