(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate

C7H11O7- — CID 102308079

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
SMILESCO[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H12O7/c1-13-7-4(10)2(8)3(9)5(14-7)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3-,4+,5-,7-/m0/s1
InChIKeyBOFXVYGDIRCHEQ-KLGNZTTKSA-M
MW207.16 g/mol
LogP-3.81
Rot. Bonds2

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate (PubChem CID 102308079) has the molecular formula C7H11O7- and a molecular weight of 207.16 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
PubChem CID102308079
Molecular FormulaC7H11O7-
Molecular Weight207.16 g/mol
Exact Mass207.05
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
SMILESCO[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H12O7/c1-13-7-4(10)2(8)3(9)5(14-7)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3-,4+,5-,7-/m0/s1
InChIKeyBOFXVYGDIRCHEQ-KLGNZTTKSA-M
XLogP-3.81
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.16
LogP ≤ 5-3.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate with MolForge

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Related Compounds

potassium (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
CID 154734807
(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
CID 16744772
CID 131878561
CID 131878561
(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylic acid
CID 130754854
methyl (2R,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate
CID 130763840
trisodium;(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phosphonatooxyoxane-2-carboxylate
CID 169441006
(3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxane-2-carboxylate
CID 102328386
(2S,3R,4R,5S)-2,5-dimethoxyoxolane-3,4-diol
CID 99945935
(3S,4S,6R)-6-(1-carboxylato-2-hydroxyethoxy)-3,4,5-trihydroxyoxane-2-carboxylate
CID 162706890
(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 46173511
(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 7140379
sodium (2S,3R,4R,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 23664051

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate (CID 102308079) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate is CO[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate?
The InChIKey is BOFXVYGDIRCHEQ-KLGNZTTKSA-M. The full InChI is InChI=1S/C7H12O7/c1-13-7-4(10)2(8)3(9)5(14-7)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3-,4+,5-,7-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate has a molecular weight of 207.16 g/mol, XLogP of -3.81, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate is sourced from PubChem (CID 102308079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).