4-O,5-O-diethyl 2-O-methyl oxane-2,4,5-tricarboxylate

C13H20O7 — CID 10897424

IUPAC4-O,5-O-diethyl 2-O-methyl oxane-2,4,5-tricarboxylate
SMILESCCOC(=O)C1COC(C(=O)OC)CC1C(=O)OCC
InChIInChI=1S/C13H20O7/c1-4-18-11(14)8-6-10(13(16)17-3)20-7-9(8)12(15)19-5-2/h8-10H,4-7H2,1-3H3
InChIKeyIWLSKHWDNZCLMC-UHFFFAOYSA-N
MW288.30 g/mol
LogP0.31
Rot. Bonds5

About 4-O,5-O-diethyl 2-O-methyl oxane-2,4,5-tricarboxylate

4-O,5-O-diethyl 2-O-methyl oxane-2,4,5-tricarboxylate (PubChem CID 10897424) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-O,5-O-diethyl 2-O-methyl oxane-2,4,5-tricarboxylate.

Molecular Properties

Compound Name4-O,5-O-diethyl 2-O-methyl oxane-2,4,5-tricarboxylate
PubChem CID10897424
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name4-O,5-O-diethyl 2-O-methyl oxane-2,4,5-tricarboxylate
SMILESCCOC(=O)C1COC(C(=O)OC)CC1C(=O)OCC
InChIInChI=1S/C13H20O7/c1-4-18-11(14)8-6-10(13(16)17-3)20-7-9(8)12(15)19-5-2/h8-10H,4-7H2,1-3H3
InChIKeyIWLSKHWDNZCLMC-UHFFFAOYSA-N
XLogP0.31
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.31
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

Liguhodgcins B
CID 60154790
methyl (2S,4S,5R)-5-acetyloxy-2-[(1R)-1-methoxyethyl]-4,5-dimethyl-6-oxooxane-2-carboxylate
CID 163023815
d-Gluconic acid, 2,3,4,6-tetra-O-methyl-, delta-lactone
CID 589269
Bis(2,2,2-trifluoroethyl) 2-methyl-3-(3-methyl-1,4-dioxan-2-yl)butanedioate
CID 59741555
Methyl 5-acetyloxy-6-fluoro-3,4-dimethyloxane-2-carboxylate
CID 122607477
(3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one
CID 22887050
2-Methyl-4,5-dicarbethoxytetrahydro-3-furanone
CID 129790139
Diethyl 5-hydroxy-6-oxotetrahydro-2h-pyran-2,3-dicarboxylate
CID 129864375
diethyl (2R,3R,4S)-4-ethyloxolane-2,3-dicarboxylate
CID 132820998
diethyl (2R,3R,4R)-4-propan-2-yloxolane-2,3-dicarboxylate
CID 132820999
[(3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-methyl-2-oxooxan-3-yl]methanolate
CID 135037081
Dimethyl 3t,4t-dicarboxytetrahydrofuran-2r,5c-dicarboxylate
CID 139069472

Frequently Asked Questions

What is the IUPAC name of 4-O,5-O-diethyl 2-O-methyl oxane-2,4,5-tricarboxylate?
The IUPAC name of 4-O,5-O-diethyl 2-O-methyl oxane-2,4,5-tricarboxylate (CID 10897424) is 4-O,5-O-diethyl 2-O-methyl oxane-2,4,5-tricarboxylate.
What is the SMILES notation for 4-O,5-O-diethyl 2-O-methyl oxane-2,4,5-tricarboxylate?
The canonical SMILES for 4-O,5-O-diethyl 2-O-methyl oxane-2,4,5-tricarboxylate is CCOC(=O)C1COC(C(=O)OC)CC1C(=O)OCC.
What is the InChIKey of 4-O,5-O-diethyl 2-O-methyl oxane-2,4,5-tricarboxylate?
The InChIKey is IWLSKHWDNZCLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O7/c1-4-18-11(14)8-6-10(13(16)17-3)20-7-9(8)12(15)19-5-2/h8-10H,4-7H2,1-3H3.
What are the key properties of 4-O,5-O-diethyl 2-O-methyl oxane-2,4,5-tricarboxylate?
4-O,5-O-diethyl 2-O-methyl oxane-2,4,5-tricarboxylate has a molecular weight of 288.30 g/mol, XLogP of 0.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O,5-O-diethyl 2-O-methyl oxane-2,4,5-tricarboxylate is sourced from PubChem (CID 10897424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).