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

C7H10O4 — CID 58683503

IUPACmethyl 3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate
SMILESCOC(=O)C1CC2OC2CO1
InChIInChI=1S/C7H10O4/c1-9-7(8)5-2-4-6(11-4)3-10-5/h4-6H,2-3H2,1H3
InChIKeyMNRMGKAYZRXLSZ-UHFFFAOYSA-N
MW158.15 g/mol
LogP-0.28
Rot. Bonds1

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

methyl 3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate (PubChem CID 58683503) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is methyl 3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate.

Molecular Properties

Compound Namemethyl 3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate
PubChem CID58683503
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Namemethyl 3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate
SMILESCOC(=O)C1CC2OC2CO1
InChIInChI=1S/C7H10O4/c1-9-7(8)5-2-4-6(11-4)3-10-5/h4-6H,2-3H2,1H3
InChIKeyMNRMGKAYZRXLSZ-UHFFFAOYSA-N
XLogP-0.28
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-0.28
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

d-Gluconic acid, 2,3,4,6-tetra-O-methyl-, delta-lactone
CID 589269
(3R,4S,5R,6R)-3,4,5,6-tetramethoxyoxepan-2-one
CID 21593718
(3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one
CID 22887050
(1R*,3S*,6R*)-methyl-2,2-dimethyl-5-oxo-4,7-dioxabicyclo[4.1.0] heptane-3-carboxylate
CID 15946313
2,3,4,5-tetra-O-methyl-d-galactono-1,6-lactone
CID 129827620
2,3,4,5-Tetra-o-methyl-d-glucono-1,6-lactone
CID 129827699
[(2S,5S)-5-acetyloxy-6-oxooxan-2-yl]methyl acetate
CID 139180910
methyl (2R,3R)-3-[(2R,3R)-3-methyloxiran-2-yl]oxirane-2-carboxylate
CID 92233789
(3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one
CID 14157736
Acetic acid 5-acetoxy-6-oxo-tetrahydro-pyran-2-ylmethyl ester
CID 19389477
Methyl 5-acetyloxyoxane-2-carboxylate
CID 20194901
(3R,4R,5S,6S)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one
CID 22887051

Frequently Asked Questions

What is the IUPAC name of methyl 3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate?
The IUPAC name of methyl 3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate (CID 58683503) is methyl 3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate.
What is the SMILES notation for methyl 3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate?
The canonical SMILES for methyl 3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate is COC(=O)C1CC2OC2CO1.
What is the InChIKey of methyl 3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate?
The InChIKey is MNRMGKAYZRXLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-9-7(8)5-2-4-6(11-4)3-10-5/h4-6H,2-3H2,1H3.
What are the key properties of methyl 3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate?
methyl 3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate has a molecular weight of 158.15 g/mol, XLogP of -0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate is sourced from PubChem (CID 58683503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).