(1S,2S,4S,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C9H12O2 — CID 11094814

IUPAC(1S,2S,4S,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@H]1C(=O)[C@@H](C)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C9H12O2/c1-5-7-3-4-8(11-7)6(2)9(5)10/h3-8H,1-2H3/t5-,6-,7-,8+/m0/s1
InChIKeyKGNKVSYYNPTFNH-DKXJUACHSA-N
MW152.19 g/mol
LogP1.16
Rot. Bonds

About (1S,2S,4S,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1S,2S,4S,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 11094814) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (1S,2S,4S,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,2S,4S,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID11094814
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(1S,2S,4S,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@H]1C(=O)[C@@H](C)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C9H12O2/c1-5-7-3-4-8(11-7)6(2)9(5)10/h3-8H,1-2H3/t5-,6-,7-,8+/m0/s1
InChIKeyKGNKVSYYNPTFNH-DKXJUACHSA-N
XLogP1.16
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 ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,4S,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

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Related Compounds

8-Oxabicyclo[3.2.1]oct-6-en-3-one
CID 557672
8-Oxabicyclo[3.2.1]oct-6-en-3-one, 2,4-dimethyl-
CID 557211
(1R,2S,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 2755133
(1S,5R)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 642893
(1R,5S)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 5325223
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
2,4-Dibromo-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12440347
1,2,5-Trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 73192701
2-Bromo-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 74026456
(1S,5R)-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 131139994
(1S,2R,4R,5S)-2,4-dimethyl-1-methylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134936719

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,2S,4S,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 11094814) is (1S,2S,4S,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,2S,4S,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,2S,4S,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is C[C@@H]1C(=O)[C@@H](C)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,2S,4S,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is KGNKVSYYNPTFNH-DKXJUACHSA-N. The full InChI is InChI=1S/C9H12O2/c1-5-7-3-4-8(11-7)6(2)9(5)10/h3-8H,1-2H3/t5-,6-,7-,8+/m0/s1.
What are the key properties of (1S,2S,4S,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,2S,4S,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 152.19 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 11094814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).