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

C10H14O2 — CID 10419537

IUPAC(1R,2S,5R)-2-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(C)[C@@H]1C(=O)C[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C10H14O2/c1-6(2)10-8(11)5-7-3-4-9(10)12-7/h3-4,6-7,9-10H,5H2,1-2H3/t7-,9+,10+/m0/s1
InChIKeyJDRWTSJKFNIUKF-FXBDTBDDSA-N
MW166.22 g/mol
LogP1.55
Rot. Bonds1

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

(1R,2S,5R)-2-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 10419537) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (1R,2S,5R)-2-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,2S,5R)-2-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID10419537
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(1R,2S,5R)-2-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(C)[C@@H]1C(=O)C[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C10H14O2/c1-6(2)10-8(11)5-7-3-4-9(10)12-7/h3-4,6-7,9-10H,5H2,1-2H3/t7-,9+,10+/m0/s1
InChIKeyJDRWTSJKFNIUKF-FXBDTBDDSA-N
XLogP1.55
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 ≤ 51.55
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,5R)-2-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,2S,5R)-2-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 10419537) is (1R,2S,5R)-2-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,2S,5R)-2-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,2S,5R)-2-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC(C)[C@@H]1C(=O)C[C@@H]2C=C[C@H]1O2.
What is the InChIKey of (1R,2S,5R)-2-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is JDRWTSJKFNIUKF-FXBDTBDDSA-N. The full InChI is InChI=1S/C10H14O2/c1-6(2)10-8(11)5-7-3-4-9(10)12-7/h3-4,6-7,9-10H,5H2,1-2H3/t7-,9+,10+/m0/s1.
What are the key properties of (1R,2S,5R)-2-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,2S,5R)-2-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 166.22 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 10419537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).