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

C9H16O7 — CID 554147

IUPACmethyl 3,4-dihydroxy-5,6-dimethoxyoxane-2-carboxylate
SMILESCOC(=O)C1OC(OC)C(OC)C(O)C1O
InChIInChI=1S/C9H16O7/c1-13-7-5(11)4(10)6(8(12)14-2)16-9(7)15-3/h4-7,9-11H,1-3H3
InChIKeyMTGPMRXHTZHIMG-UHFFFAOYSA-N
MW236.22 g/mol
LogP-1.73
Rot. Bonds3

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

methyl 3,4-dihydroxy-5,6-dimethoxyoxane-2-carboxylate (PubChem CID 554147) has the molecular formula C9H16O7 and a molecular weight of 236.22 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-5,6-dimethoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-5,6-dimethoxyoxane-2-carboxylate
PubChem CID554147
Molecular FormulaC9H16O7
Molecular Weight236.22 g/mol
Exact Mass236.09
IUPAC Namemethyl 3,4-dihydroxy-5,6-dimethoxyoxane-2-carboxylate
SMILESCOC(=O)C1OC(OC)C(OC)C(O)C1O
InChIInChI=1S/C9H16O7/c1-13-7-5(11)4(10)6(8(12)14-2)16-9(7)15-3/h4-7,9-11H,1-3H3
InChIKeyMTGPMRXHTZHIMG-UHFFFAOYSA-N
XLogP-1.73
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 5-1.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2R,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate
CID 130763840
methyl 6-(4,5-dihydroxy-6-methoxy-2-methoxycarbonyloxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate
CID 59546641
methyl (2R,3S,6S)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate
CID 157117652
methyl (2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 124708413
methyl 3,4-diacetyloxy-5,6-dimethoxyoxane-2-carboxylate
CID 537948
methyl (2S,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-methoxyoxane-2-carboxylate
CID 102262455
methyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-methoxyoxane-2-carboxylate
CID 71624021
(2S,3S,4S,5R,6S)-4-hydroxy-3,5,6-trimethoxyoxane-2-carboxamide
CID 22215484
(2S,3R,4R,5R)-3-[(2S,3R,4R,5R,6S)-6-carboxy-3,4-dihydroxy-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 101101355
methyl (2S,6S)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate
CID 59974138
CID 131878561
CID 131878561
methyl (3R,4R,6S)-4,5-dihydroxy-3,6-di(propan-2-yloxy)oxane-2-carboxylate
CID 159449043

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-5,6-dimethoxyoxane-2-carboxylate?
The IUPAC name of methyl 3,4-dihydroxy-5,6-dimethoxyoxane-2-carboxylate (CID 554147) is methyl 3,4-dihydroxy-5,6-dimethoxyoxane-2-carboxylate.
What is the SMILES notation for methyl 3,4-dihydroxy-5,6-dimethoxyoxane-2-carboxylate?
The canonical SMILES for methyl 3,4-dihydroxy-5,6-dimethoxyoxane-2-carboxylate is COC(=O)C1OC(OC)C(OC)C(O)C1O.
What is the InChIKey of methyl 3,4-dihydroxy-5,6-dimethoxyoxane-2-carboxylate?
The InChIKey is MTGPMRXHTZHIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O7/c1-13-7-5(11)4(10)6(8(12)14-2)16-9(7)15-3/h4-7,9-11H,1-3H3.
What are the key properties of methyl 3,4-dihydroxy-5,6-dimethoxyoxane-2-carboxylate?
methyl 3,4-dihydroxy-5,6-dimethoxyoxane-2-carboxylate has a molecular weight of 236.22 g/mol, XLogP of -1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-5,6-dimethoxyoxane-2-carboxylate is sourced from PubChem (CID 554147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).