(1R,3S,4R,6R)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one

C11H16O2 — CID 46180474

IUPAC(1R,3S,4R,6R)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESC=C(C)[C@@H]1C[C@H]2O[C@@]2(C)C(=O)[C@H]1C
InChIInChI=1S/C11H16O2/c1-6(2)8-5-9-11(4,13-9)10(12)7(8)3/h7-9H,1,5H2,2-4H3/t7-,8-,9+,11+/m0/s1
InChIKeyITGWCLBEBLVASZ-WYOJIJJFSA-N
MW180.25 g/mol
LogP1.95
Rot. Bonds1

About (1R,3S,4R,6R)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one

(1R,3S,4R,6R)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 46180474) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1R,3S,4R,6R)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1R,3S,4R,6R)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID46180474
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(1R,3S,4R,6R)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESC=C(C)[C@@H]1C[C@H]2O[C@@]2(C)C(=O)[C@H]1C
InChIInChI=1S/C11H16O2/c1-6(2)8-5-9-11(4,13-9)10(12)7(8)3/h7-9H,1,5H2,2-4H3/t7-,8-,9+,11+/m0/s1
InChIKeyITGWCLBEBLVASZ-WYOJIJJFSA-N
XLogP1.95
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3S,4R,6R)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one with MolForge

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Related Compounds

(3S,4R)-3-methyl-4-prop-1-en-2-ylpyrrolidin-2-one
CID 89476528
(3S,4R)-3-methyl-4-prop-1-en-2-yloxolan-2-one
CID 10582865
2,6-dimethyl-3-prop-1-en-2-ylcyclohexan-1-one
CID 89031580
[1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate
CID 163005365
(1R,4S,6S)-4-acetyl-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 125113861
(1S,3R,4R,6S)-3-(3,3-diethoxypropyl)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 11023317
[(3S)-2-[(1S,4S,6S)-4-acetyloxy-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl] (Z)-2-methylbut-2-enoate
CID 162658271
[(1R,2S,4R,6R,9S,10S,11S)-1,6-dimethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-7-oxo-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate
CID 162947105
(1R,4R,6R)-4-(3-bromoprop-1-en-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 101222982
(1S,3R,6S)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 130765296
(1R,4R)-1-amino-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 146180396
2-methyl-2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)oxirane
CID 121004169

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,6R)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1R,3S,4R,6R)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one (CID 46180474) is (1R,3S,4R,6R)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1R,3S,4R,6R)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1R,3S,4R,6R)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one is C=C(C)[C@@H]1C[C@H]2O[C@@]2(C)C(=O)[C@H]1C.
What is the InChIKey of (1R,3S,4R,6R)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is ITGWCLBEBLVASZ-WYOJIJJFSA-N. The full InChI is InChI=1S/C11H16O2/c1-6(2)8-5-9-11(4,13-9)10(12)7(8)3/h7-9H,1,5H2,2-4H3/t7-,8-,9+,11+/m0/s1.
What are the key properties of (1R,3S,4R,6R)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one?
(1R,3S,4R,6R)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 180.25 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,6R)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 46180474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).