methyl 3,4-diacetyloxy-5,6-dimethoxyoxane-2-carboxylate

C13H20O9 — CID 537948

IUPACmethyl 3,4-diacetyloxy-5,6-dimethoxyoxane-2-carboxylate
SMILESCOC(=O)C1OC(OC)C(OC)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C13H20O9/c1-6(14)20-8-9(21-7(2)15)11(17-3)13(19-5)22-10(8)12(16)18-4/h8-11,13H,1-5H3
InChIKeyHDKUIXGSGHABHW-UHFFFAOYSA-N
MW320.29 g/mol
LogP-0.59
Rot. Bonds5

About methyl 3,4-diacetyloxy-5,6-dimethoxyoxane-2-carboxylate

methyl 3,4-diacetyloxy-5,6-dimethoxyoxane-2-carboxylate (PubChem CID 537948) has the molecular formula C13H20O9 and a molecular weight of 320.29 g/mol. Its IUPAC name is methyl 3,4-diacetyloxy-5,6-dimethoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-diacetyloxy-5,6-dimethoxyoxane-2-carboxylate
PubChem CID537948
Molecular FormulaC13H20O9
Molecular Weight320.29 g/mol
Exact Mass320.11
IUPAC Namemethyl 3,4-diacetyloxy-5,6-dimethoxyoxane-2-carboxylate
SMILESCOC(=O)C1OC(OC)C(OC)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C13H20O9/c1-6(14)20-8-9(21-7(2)15)11(17-3)13(19-5)22-10(8)12(16)18-4/h8-11,13H,1-5H3
InChIKeyHDKUIXGSGHABHW-UHFFFAOYSA-N
XLogP-0.59
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate
CID 131700717
[(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate
CID 134937092
methyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-methoxyoxane-2-carboxylate
CID 71624021
methyl (2S,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-methoxyoxane-2-carboxylate
CID 102262455
methyl 3,4,5-triacetyloxy-6-hydroxyoxane-2-carboxylate
CID 14077890
methyl (2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-hydroxyoxane-2-carboxylate
CID 26470996
methyl (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-5-methoxy-6-methoxycarbonyloxan-2-yl]oxy-4-acetyloxy-6-methoxyoxane-2-carboxylate
CID 10841166
CID 174083964
CID 174083964
methyl (2S)-3,4,5-triacetyloxy-6-bromooxane-2-carboxylate
CID 129175447
methyl (3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxane-2-carboxylate
CID 168814831
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxane-2-carboxylate
CID 15720027
methyl 3,4-dihydroxy-5,6-dimethoxyoxane-2-carboxylate
CID 554147

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-diacetyloxy-5,6-dimethoxyoxane-2-carboxylate?
The IUPAC name of methyl 3,4-diacetyloxy-5,6-dimethoxyoxane-2-carboxylate (CID 537948) is methyl 3,4-diacetyloxy-5,6-dimethoxyoxane-2-carboxylate.
What is the SMILES notation for methyl 3,4-diacetyloxy-5,6-dimethoxyoxane-2-carboxylate?
The canonical SMILES for methyl 3,4-diacetyloxy-5,6-dimethoxyoxane-2-carboxylate is COC(=O)C1OC(OC)C(OC)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of methyl 3,4-diacetyloxy-5,6-dimethoxyoxane-2-carboxylate?
The InChIKey is HDKUIXGSGHABHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O9/c1-6(14)20-8-9(21-7(2)15)11(17-3)13(19-5)22-10(8)12(16)18-4/h8-11,13H,1-5H3.
What are the key properties of methyl 3,4-diacetyloxy-5,6-dimethoxyoxane-2-carboxylate?
methyl 3,4-diacetyloxy-5,6-dimethoxyoxane-2-carboxylate has a molecular weight of 320.29 g/mol, XLogP of -0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-diacetyloxy-5,6-dimethoxyoxane-2-carboxylate is sourced from PubChem (CID 537948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).