methyl (2R,3S,6S)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate

C18H32O14 — CID 157117652

IUPACmethyl (2R,3S,6S)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate
SMILESCOC(=O)C1O[C@@H](O)C(OC)[C@H](OC)[C@@H]1O.COC(=O)[C@@H]1O[C@H](O)C(OC)C(OC)[C@@H]1O
InChIInChI=1S/2C9H16O7/c2*1-13-5-4(10)6(8(11)15-3)16-9(12)7(5)14-2/h2*4-7,9-10,12H,1-3H3/t4-,5?,6+,7?,9-;4-,5+,6?,7?,9+/m00/s1
InChIKeyAHPAPKNSJDBZJJ-LRINUGRLSA-N
MW472.44 g/mol
LogP-3.46
Rot. Bonds6

About methyl (2R,3S,6S)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate

methyl (2R,3S,6S)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate (PubChem CID 157117652) has the molecular formula C18H32O14 and a molecular weight of 472.44 g/mol. Its IUPAC name is methyl (2R,3S,6S)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,6S)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate
PubChem CID157117652
Molecular FormulaC18H32O14
Molecular Weight472.44 g/mol
Exact Mass472.18
IUPAC Namemethyl (2R,3S,6S)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate
SMILESCOC(=O)C1O[C@@H](O)C(OC)[C@H](OC)[C@@H]1O.COC(=O)[C@@H]1O[C@H](O)C(OC)C(OC)[C@@H]1O
InChIInChI=1S/2C9H16O7/c2*1-13-5-4(10)6(8(11)15-3)16-9(12)7(5)14-2/h2*4-7,9-10,12H,1-3H3/t4-,5?,6+,7?,9-;4-,5+,6?,7?,9+/m00/s1
InChIKeyAHPAPKNSJDBZJJ-LRINUGRLSA-N
XLogP-3.46
TPSA188.90 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.44
LogP ≤ 5-3.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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

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Launch Full Analysis

Related Compounds

methyl 3,4-dihydroxy-5,6-dimethoxyoxane-2-carboxylate
CID 554147
methyl (2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 124708413
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 (2R,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate
CID 130763840
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 6-(4,5-dihydroxy-6-methoxy-2-methoxycarbonyloxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate
CID 59546641
methyl (2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolane-2-carboxylate
CID 25139528
(2S,3R,4S,5R,6R)-3,4-dimethoxy-6-methyloxane-2,5-diol
CID 130928120
methyl (2S,6S)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate
CID 59974138
methyl (4S)-5-acetyloxy-6-hydroxy-3,4-dimethyloxane-2-carboxylate
CID 170206334

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,6S)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate?
The IUPAC name of 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) is methyl (2R,3S,6S)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,6S)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate?
The canonical SMILES for methyl (2R,3S,6S)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate is COC(=O)C1O[C@@H](O)C(OC)[C@H](OC)[C@@H]1O.COC(=O)[C@@H]1O[C@H](O)C(OC)C(OC)[C@@H]1O.
What is the InChIKey of methyl (2R,3S,6S)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate?
The InChIKey is AHPAPKNSJDBZJJ-LRINUGRLSA-N. The full InChI is InChI=1S/2C9H16O7/c2*1-13-5-4(10)6(8(11)15-3)16-9(12)7(5)14-2/h2*4-7,9-10,12H,1-3H3/t4-,5?,6+,7?,9-;4-,5+,6?,7?,9+/m00/s1.
What are the key properties of methyl (2R,3S,6S)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate?
methyl (2R,3S,6S)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate has a molecular weight of 472.44 g/mol, XLogP of -3.46, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,6S)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate is sourced from PubChem (CID 157117652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).