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

C9H12O2 — CID 134963442

IUPAC(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESC=C(C)[C@@H]1CC(=O)[C@@H]2O[C@@H]2C1
InChIInChI=1S/C9H12O2/c1-5(2)6-3-7(10)9-8(4-6)11-9/h6,8-9H,1,3-4H2,2H3/t6-,8-,9+/m1/s1
InChIKeyLBRIXZZCAPFYON-VDAHYXPESA-N
MW152.19 g/mol
LogP1.31
Rot. Bonds1

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

(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 134963442) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID134963442
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESC=C(C)[C@@H]1CC(=O)[C@@H]2O[C@@H]2C1
InChIInChI=1S/C9H12O2/c1-5(2)6-3-7(10)9-8(4-6)11-9/h6,8-9H,1,3-4H2,2H3/t6-,8-,9+/m1/s1
InChIKeyLBRIXZZCAPFYON-VDAHYXPESA-N
XLogP1.31
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1S,4S,6R)-1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one
CID 102385862
3-(furan-2-yl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 13032245
(5S)-2-methyl-3-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one
CID 11052860
(1R,4R)-1-amino-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 146180396
(1S,4S,5R,6S)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptan-2-one
CID 131207387
8,8-dimethyl-4,6-bis(prop-1-en-2-yl)bicyclo[5.1.0]octan-2-one
CID 91749847
(2R,3R,5R)-2,3-dimethyl-5-prop-1-en-2-yl-2-(trimethylsilyloxymethyl)cyclohexan-1-one
CID 102122535
(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 124639963
(2R,3S,5S)-2-chloro-2,3-dimethyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 158141437
trans-(3R,5R)-2,3-dimethyl-2-(oxolan-2-yl)-5-prop-1-en-2-ylcyclohexan-1-one
CID 102122538
(1S,2S,4S,7S,8S,10R,11R,13R,16R)-11-methyl-4-prop-1-en-2-yl-14,17-dioxapentacyclo[8.5.1.18,11.02,7.013,16]heptadecane-6,9,15-trione
CID 44567141
5-prop-1-en-2-yl-1,3-dioxan-2-one
CID 58893193

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one (CID 134963442) is (1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one is C=C(C)[C@@H]1CC(=O)[C@@H]2O[C@@H]2C1.
What is the InChIKey of (1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is LBRIXZZCAPFYON-VDAHYXPESA-N. The full InChI is InChI=1S/C9H12O2/c1-5(2)6-3-7(10)9-8(4-6)11-9/h6,8-9H,1,3-4H2,2H3/t6-,8-,9+/m1/s1.
What are the key properties of (1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one?
(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 152.19 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 134963442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).