(1S,5S)-1,4,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C10H14O2 — CID 131163949

IUPAC(1S,5S)-1,4,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC1(C)C(=O)C[C@@]2(C)C=C[C@@H]1O2
InChIInChI=1S/C10H14O2/c1-9(2)7(11)6-10(3)5-4-8(9)12-10/h4-5,8H,6H2,1-3H3/t8-,10+/m0/s1
InChIKeyMBKRTIZDLPAITE-WCBMZHEXSA-N
MW166.22 g/mol
LogP1.70
Rot. Bonds

About (1S,5S)-1,4,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1S,5S)-1,4,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 131163949) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (1S,5S)-1,4,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,5S)-1,4,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID131163949
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(1S,5S)-1,4,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC1(C)C(=O)C[C@@]2(C)C=C[C@@H]1O2
InChIInChI=1S/C10H14O2/c1-9(2)7(11)6-10(3)5-4-8(9)12-10/h4-5,8H,6H2,1-3H3/t8-,10+/m0/s1
InChIKeyMBKRTIZDLPAITE-WCBMZHEXSA-N
XLogP1.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
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'}

Analyze (1S,5S)-1,4,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

8-Oxabicyclo[3.2.1]oct-6-en-3-one, 2,4-dimethyl-
CID 557211
(1S,5R)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 642893
rel-(1R,2R,4S,5S)-2,4-Dimethyl-8-oxabicyclo(3.2.1)oct-6-en-3-one
CID 6915682
(1S,5R)-1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10750272
1,2,5-Trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 73192701
(1R,2S,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 2755133
1,5-Dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 13534070
(1S,2S,4S,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11094814
(1R,5R)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11829804
(1R,2R,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12405308
2,2-Dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12413229
1,4,4-Trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-one
CID 12596066

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1,4,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,5S)-1,4,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 131163949) is (1S,5S)-1,4,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,5S)-1,4,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,5S)-1,4,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC1(C)C(=O)C[C@@]2(C)C=C[C@@H]1O2.
What is the InChIKey of (1S,5S)-1,4,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is MBKRTIZDLPAITE-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H14O2/c1-9(2)7(11)6-10(3)5-4-8(9)12-10/h4-5,8H,6H2,1-3H3/t8-,10+/m0/s1.
What are the key properties of (1S,5S)-1,4,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,5S)-1,4,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 166.22 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1,4,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 131163949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).