2,2-dimethylpropanoyloxymethyl (1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C13H18O5 — CID 10800924

IUPAC2,2-dimethylpropanoyloxymethyl (1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)[C@@H]1C[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C13H18O5/c1-13(2,3)12(15)17-7-16-11(14)9-6-8-4-5-10(9)18-8/h4-5,8-10H,6-7H2,1-3H3/t8-,9+,10+/m0/s1
InChIKeyATRIPEGIGSXBMK-IVZWLZJFSA-N
MW254.28 g/mol
LogP1.42
Rot. Bonds3

About 2,2-dimethylpropanoyloxymethyl (1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 10800924) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID10800924
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name2,2-dimethylpropanoyloxymethyl (1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)[C@@H]1C[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C13H18O5/c1-13(2,3)12(15)17-7-16-11(14)9-6-8-4-5-10(9)18-8/h4-5,8-10H,6-7H2,1-3H3/t8-,9+,10+/m0/s1
InChIKeyATRIPEGIGSXBMK-IVZWLZJFSA-N
XLogP1.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropanoyloxymethyl (1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12271748
Acetic acid 1,3-dioxo-1,3,3A,4,7,7A-hexahydro-isobenzofuran-4-YL ester
CID 272743
(1S,4R)-7-Oxa-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid dimethyl ester
CID 44351170
7-Oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylic acid, dimethyl ester, (exo,exo)-
CID 99205
Dimethyl 7-oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 304349
dimethyl (1S,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 90679333
7-Oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid, monomethyl ester
CID 549409
methyl (1S,5S)-5-ethoxycarbonyloxycyclohex-3-ene-1-carboxylate
CID 21729410
Rel-(1R,2S,3R,4S)-3-(methoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 10910479
Methyl 5-methoxycarbonyloxycyclohex-3-ene-1-carboxylate
CID 10943834
(1R,2R,4R)-ethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12194348
Hydrogen ethyl-exo-3,6-epoxy-1,2,3,6-tetrahydrophthalate
CID 12271770

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 10800924) is 2,2-dimethylpropanoyloxymethyl (1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(C)C(=O)OCOC(=O)[C@@H]1C[C@@H]2C=C[C@H]1O2.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is ATRIPEGIGSXBMK-IVZWLZJFSA-N. The full InChI is InChI=1S/C13H18O5/c1-13(2,3)12(15)17-7-16-11(14)9-6-8-4-5-10(9)18-8/h4-5,8-10H,6-7H2,1-3H3/t8-,9+,10+/m0/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
2,2-dimethylpropanoyloxymethyl (1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 10800924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).