(1R,5R)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C10H14O2 — CID 11829804

IUPAC(1R,5R)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(C)[C@@]12C=C[C@@H](CC(=O)C1)O2
InChIInChI=1S/C10H14O2/c1-7(2)10-4-3-9(12-10)5-8(11)6-10/h3-4,7,9H,5-6H2,1-2H3/t9-,10+/m0/s1
InChIKeyOJKVRXCXLCDDLV-VHSXEESVSA-N
MW166.22 g/mol
LogP1.70
Rot. Bonds1

About (1R,5R)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1R,5R)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 11829804) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (1R,5R)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,5R)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID11829804
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(1R,5R)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(C)[C@@]12C=C[C@@H](CC(=O)C1)O2
InChIInChI=1S/C10H14O2/c1-7(2)10-4-3-9(12-10)5-8(11)6-10/h3-4,7,9H,5-6H2,1-2H3/t9-,10+/m0/s1
InChIKeyOJKVRXCXLCDDLV-VHSXEESVSA-N
XLogP1.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.70
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,5R)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,5R)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 11829804) is (1R,5R)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,5R)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,5R)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC(C)[C@@]12C=C[C@@H](CC(=O)C1)O2.
What is the InChIKey of (1R,5R)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is OJKVRXCXLCDDLV-VHSXEESVSA-N. The full InChI is InChI=1S/C10H14O2/c1-7(2)10-4-3-9(12-10)5-8(11)6-10/h3-4,7,9H,5-6H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of (1R,5R)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,5R)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 166.22 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 11829804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).