methyl (2S,3R,5S,6R)-3,5-dihydroxy-6-methoxy-4-oxooxane-2-carboxylate

C8H12O7 — CID 163988029

IUPACmethyl (2S,3R,5S,6R)-3,5-dihydroxy-6-methoxy-4-oxooxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](OC)[C@H](O)C(=O)[C@@H]1O
InChIInChI=1S/C8H12O7/c1-13-7(12)6-4(10)3(9)5(11)8(14-2)15-6/h4-6,8,10-11H,1-2H3/t4-,5+,6-,8+/m0/s1
InChIKeyTYBCNTMZOMJVPQ-SKHQTKALSA-N
MW220.18 g/mol
LogP-2.18
Rot. Bonds2

About methyl (2S,3R,5S,6R)-3,5-dihydroxy-6-methoxy-4-oxooxane-2-carboxylate

methyl (2S,3R,5S,6R)-3,5-dihydroxy-6-methoxy-4-oxooxane-2-carboxylate (PubChem CID 163988029) has the molecular formula C8H12O7 and a molecular weight of 220.18 g/mol. Its IUPAC name is methyl (2S,3R,5S,6R)-3,5-dihydroxy-6-methoxy-4-oxooxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,5S,6R)-3,5-dihydroxy-6-methoxy-4-oxooxane-2-carboxylate
PubChem CID163988029
Molecular FormulaC8H12O7
Molecular Weight220.18 g/mol
Exact Mass220.06
IUPAC Namemethyl (2S,3R,5S,6R)-3,5-dihydroxy-6-methoxy-4-oxooxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](OC)[C@H](O)C(=O)[C@@H]1O
InChIInChI=1S/C8H12O7/c1-13-7(12)6-4(10)3(9)5(11)8(14-2)15-6/h4-6,8,10-11H,1-2H3/t4-,5+,6-,8+/m0/s1
InChIKeyTYBCNTMZOMJVPQ-SKHQTKALSA-N
XLogP-2.18
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 5-2.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3R,5S,6R)-3,5-dihydroxy-6-methoxy-4-oxooxane-2-carboxylate with MolForge

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Related Compounds

methyl (2R,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate
CID 130763840
(3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-one
CID 135043917
methyl 3,4-dihydroxy-5,6-dimethoxyoxane-2-carboxylate
CID 554147
(3R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-one
CID 118285722
methyl 6-(4,5-dihydroxy-6-methoxy-2-methoxycarbonyloxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate
CID 59546641
methyl 3,4-diacetyloxy-5,6-dimethoxyoxane-2-carboxylate
CID 537948
methyl (2S,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxane-2-carboxylate
CID 10455350
dimethyl 2-iodo-1,3-dioxolane-4,5-dicarboxylate
CID 130308368
methyl (3aR,4R,6S,7R,7aS)-2,2-dibutyl-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyran-6-carboxylate
CID 16686163
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 (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate
CID 131700717

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,5S,6R)-3,5-dihydroxy-6-methoxy-4-oxooxane-2-carboxylate?
The IUPAC name of methyl (2S,3R,5S,6R)-3,5-dihydroxy-6-methoxy-4-oxooxane-2-carboxylate (CID 163988029) is methyl (2S,3R,5S,6R)-3,5-dihydroxy-6-methoxy-4-oxooxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,5S,6R)-3,5-dihydroxy-6-methoxy-4-oxooxane-2-carboxylate?
The canonical SMILES for methyl (2S,3R,5S,6R)-3,5-dihydroxy-6-methoxy-4-oxooxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](OC)[C@H](O)C(=O)[C@@H]1O.
What is the InChIKey of methyl (2S,3R,5S,6R)-3,5-dihydroxy-6-methoxy-4-oxooxane-2-carboxylate?
The InChIKey is TYBCNTMZOMJVPQ-SKHQTKALSA-N. The full InChI is InChI=1S/C8H12O7/c1-13-7(12)6-4(10)3(9)5(11)8(14-2)15-6/h4-6,8,10-11H,1-2H3/t4-,5+,6-,8+/m0/s1.
What are the key properties of methyl (2S,3R,5S,6R)-3,5-dihydroxy-6-methoxy-4-oxooxane-2-carboxylate?
methyl (2S,3R,5S,6R)-3,5-dihydroxy-6-methoxy-4-oxooxane-2-carboxylate has a molecular weight of 220.18 g/mol, XLogP of -2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,5S,6R)-3,5-dihydroxy-6-methoxy-4-oxooxane-2-carboxylate is sourced from PubChem (CID 163988029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).