dimethyl 4-methoxy-5-oxooxolane-2,3-dicarboxylate

C9H12O7 — CID 118047935

IUPACdimethyl 4-methoxy-5-oxooxolane-2,3-dicarboxylate
SMILESCOC(=O)C1OC(=O)C(OC)C1C(=O)OC
InChIInChI=1S/C9H12O7/c1-13-5-4(7(10)14-2)6(8(11)15-3)16-9(5)12/h4-6H,1-3H3
InChIKeyZCCCGVNRBAWQJD-UHFFFAOYSA-N
MW232.19 g/mol
LogP-1.11
Rot. Bonds3

About dimethyl 4-methoxy-5-oxooxolane-2,3-dicarboxylate

dimethyl 4-methoxy-5-oxooxolane-2,3-dicarboxylate (PubChem CID 118047935) has the molecular formula C9H12O7 and a molecular weight of 232.19 g/mol. Its IUPAC name is dimethyl 4-methoxy-5-oxooxolane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-methoxy-5-oxooxolane-2,3-dicarboxylate
PubChem CID118047935
Molecular FormulaC9H12O7
Molecular Weight232.19 g/mol
Exact Mass232.06
IUPAC Namedimethyl 4-methoxy-5-oxooxolane-2,3-dicarboxylate
SMILESCOC(=O)C1OC(=O)C(OC)C1C(=O)OC
InChIInChI=1S/C9H12O7/c1-13-5-4(7(10)14-2)6(8(11)15-3)16-9(5)12/h4-6H,1-3H3
InChIKeyZCCCGVNRBAWQJD-UHFFFAOYSA-N
XLogP-1.11
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 5-1.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2-O-ethyl 4-O-methyl (2R,3S,4R)-3-methyl-5-oxooxolane-2,4-dicarboxylate
CID 139247556
methyl 3-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130028820
dimethyl (1S,5S,6S,7S)-7-iodo-3-oxo-2-oxabicyclo[3.2.0]heptane-4,6-dicarboxylate
CID 135041164
methyl (2S,3R,5S,6R)-3,5-dihydroxy-6-methoxy-4-oxooxane-2-carboxylate
CID 163988029
methyl (2S,3S,4R)-3-acetamido-4-ethylsulfanyl-5-oxooxolane-2-carboxylate
CID 10611428
dimethyl (1R,2S,4R,5R,6R,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
CID 90679334
dimethyl 2-iodo-1,3-dioxolane-4,5-dicarboxylate
CID 130308368
methyl (4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-5-carboxylate
CID 102256348
methyl 5-amino-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carboxylate
CID 14562926
(3S,4R,5S)-5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-one
CID 22887066
methyl (1aS,2R,3S,3aR,6S,6aR,6bR)-2,6-dimethyl-4-oxo-2,3,3a,6,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate
CID 14362764
methyl 5-iodo-11-oxo-12-oxapentacyclo[6.4.0.02,6.03,10.04,7]dodecane-9-carboxylate
CID 4976822

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-methoxy-5-oxooxolane-2,3-dicarboxylate?
The IUPAC name of dimethyl 4-methoxy-5-oxooxolane-2,3-dicarboxylate (CID 118047935) is dimethyl 4-methoxy-5-oxooxolane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-methoxy-5-oxooxolane-2,3-dicarboxylate?
The canonical SMILES for dimethyl 4-methoxy-5-oxooxolane-2,3-dicarboxylate is COC(=O)C1OC(=O)C(OC)C1C(=O)OC.
What is the InChIKey of dimethyl 4-methoxy-5-oxooxolane-2,3-dicarboxylate?
The InChIKey is ZCCCGVNRBAWQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O7/c1-13-5-4(7(10)14-2)6(8(11)15-3)16-9(5)12/h4-6H,1-3H3.
What are the key properties of dimethyl 4-methoxy-5-oxooxolane-2,3-dicarboxylate?
dimethyl 4-methoxy-5-oxooxolane-2,3-dicarboxylate has a molecular weight of 232.19 g/mol, XLogP of -1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-methoxy-5-oxooxolane-2,3-dicarboxylate is sourced from PubChem (CID 118047935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).