3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate

C6H7O4- — CID 59429212

IUPAC3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate
SMILESO=C([O-])C1CC2OC2CO1
InChIInChI=1S/C6H8O4/c7-6(8)4-1-3-5(10-3)2-9-4/h3-5H,1-2H2,(H,7,8)/p-1
InChIKeyMJYWTFNMEPVEFR-UHFFFAOYSA-M
MW143.12 g/mol
LogP-1.71
Rot. Bonds1

About 3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate

3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate (PubChem CID 59429212) has the molecular formula C6H7O4- and a molecular weight of 143.12 g/mol. Its IUPAC name is 3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate.

Molecular Properties

Compound Name3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate
PubChem CID59429212
Molecular FormulaC6H7O4-
Molecular Weight143.12 g/mol
Exact Mass143.03
IUPAC Name3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate
SMILESO=C([O-])C1CC2OC2CO1
InChIInChI=1S/C6H8O4/c7-6(8)4-1-3-5(10-3)2-9-4/h3-5H,1-2H2,(H,7,8)/p-1
InChIKeyMJYWTFNMEPVEFR-UHFFFAOYSA-M
XLogP-1.71
TPSA61.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.12
LogP ≤ 5-1.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate
CID 58683503
sodium 4,5-dihydroxyoxane-2-carboxylate
CID 23518372
7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 22006008
potassium (2R)-oxirane-2-carboxylate
CID 23708734
aluminum tris(oxirane-2-carboxylate)
CID 175868162
(5S,6S)-5-methoxy-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate
CID 155788188
5-methoxy-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate
CID 59429214
azanium (2R)-oxolane-2-carboxylate
CID 141340270
4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;propanal
CID 91599455
potassium (2S,4S)-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate
CID 23726371
[(1S,4S,6R)-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401865
oxiran-2-yl(silyl)methanone
CID 123892930

Frequently Asked Questions

What is the IUPAC name of 3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate?
The IUPAC name of 3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate (CID 59429212) is 3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate.
What is the SMILES notation for 3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate?
The canonical SMILES for 3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate is O=C([O-])C1CC2OC2CO1.
What is the InChIKey of 3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate?
The InChIKey is MJYWTFNMEPVEFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8O4/c7-6(8)4-1-3-5(10-3)2-9-4/h3-5H,1-2H2,(H,7,8)/p-1.
What are the key properties of 3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate?
3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate has a molecular weight of 143.12 g/mol, XLogP of -1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate is sourced from PubChem (CID 59429212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).