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

C15H24O3 — CID 10467396

IUPAC[(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-1-yl]methyl 2,2-dimethylpropanoate
SMILESC=C(C)[C@H]1CC[C@]2(COC(=O)C(C)(C)C)O[C@@H]2C1
InChIInChI=1S/C15H24O3/c1-10(2)11-6-7-15(12(8-11)18-15)9-17-13(16)14(3,4)5/h11-12H,1,6-9H2,2-5H3/t11-,12+,15+/m0/s1
InChIKeyCXIHEGQSIVTYPA-YWPYICTPSA-N
MW252.35 g/mol
LogP3.09
Rot. Bonds3

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

[(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10467396) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is [(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID10467396
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name[(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-1-yl]methyl 2,2-dimethylpropanoate
SMILESC=C(C)[C@H]1CC[C@]2(COC(=O)C(C)(C)C)O[C@@H]2C1
InChIInChI=1S/C15H24O3/c1-10(2)11-6-7-15(12(8-11)18-15)9-17-13(16)14(3,4)5/h11-12H,1,6-9H2,2-5H3/t11-,12+,15+/m0/s1
InChIKeyCXIHEGQSIVTYPA-YWPYICTPSA-N
XLogP3.09
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

7-oxabicyclo[4.1.0]heptan-1-ylmethyl 2,2-dimethylpropanoate
CID 174909794
[(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-1-yl]methanol
CID 11019262
[2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxy-2-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxymethyl]propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58908073
[2,2-dimethyl-3-[(1S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89333800
(6-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 6-propyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 23345868
methyl (1R,4Z,7R,10S)-10-[[(2R)-2-methylbutanoyl]oxymethyl]-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate
CID 163044318
(1-tert-butylcyclopentyl)methyl 2,2-dimethylpropanoate
CID 90148547
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58862985
amino (1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 159481810
[2,2-dimethyl-3-[1-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]propyl] 6-methylbicyclo[4.1.0]heptane-3-carboxylate
CID 143507692
2-ethoxycarbonylprop-2-enyl 6-hexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58980579
[(1R,4R,6S,9R,10R,11R)-9-(2-hydroxypropan-2-yl)-1-methyl-10-[(Z)-2-methylbut-2-enoyl]oxy-5,12-dioxatricyclo[9.1.0.04,6]dodecan-6-yl]methyl (Z)-2-methylbut-2-enoate
CID 162905516

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-1-yl]methyl 2,2-dimethylpropanoate (CID 10467396) is [(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-1-yl]methyl 2,2-dimethylpropanoate is C=C(C)[C@H]1CC[C@]2(COC(=O)C(C)(C)C)O[C@@H]2C1.
What is the InChIKey of [(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is CXIHEGQSIVTYPA-YWPYICTPSA-N. The full InChI is InChI=1S/C15H24O3/c1-10(2)11-6-7-15(12(8-11)18-15)9-17-13(16)14(3,4)5/h11-12H,1,6-9H2,2-5H3/t11-,12+,15+/m0/s1.
What are the key properties of [(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-1-yl]methyl 2,2-dimethylpropanoate?
[(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 252.35 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 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-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10467396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).