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

C9H12O2 — CID 102096337

IUPAC(1S,5S)-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC1(C)C(=O)C[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C9H12O2/c1-9(2)7(10)5-6-3-4-8(9)11-6/h3-4,6,8H,5H2,1-2H3/t6-,8+/m1/s1
InChIKeyNNCOZCMEMGNKAJ-SVRRBLITSA-N
MW152.19 g/mol
LogP1.31
Rot. Bonds

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

(1S,5S)-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 102096337) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (1S,5S)-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,5S)-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID102096337
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(1S,5S)-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC1(C)C(=O)C[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C9H12O2/c1-9(2)7(10)5-6-3-4-8(9)11-6/h3-4,6,8H,5H2,1-2H3/t6-,8+/m1/s1
InChIKeyNNCOZCMEMGNKAJ-SVRRBLITSA-N
XLogP1.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.31
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 (1S,5S)-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,5S)-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 102096337) is (1S,5S)-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,5S)-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,5S)-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC1(C)C(=O)C[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,5S)-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is NNCOZCMEMGNKAJ-SVRRBLITSA-N. The full InChI is InChI=1S/C9H12O2/c1-9(2)7(10)5-6-3-4-8(9)11-6/h3-4,6,8H,5H2,1-2H3/t6-,8+/m1/s1.
What are the key properties of (1S,5S)-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,5S)-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 152.19 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 102096337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).