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

C7H11O7- — CID 90657758

IUPAC(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-methoxyoxane-2-carboxylate
SMILESCO[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C(=O)[O-]
InChIInChI=1S/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/p-1/t2-,3-,4+,5+,7-/m1/s1
InChIKeyWGLLPAPKWFDHHV-RLZVPWTLSA-M
MW207.16 g/mol
LogP-3.81
Rot. Bonds2

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

(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-methoxyoxane-2-carboxylate (PubChem CID 90657758) has the molecular formula C7H11O7- and a molecular weight of 207.16 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-methoxyoxane-2-carboxylate.

Molecular Properties

Compound Name(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-methoxyoxane-2-carboxylate
PubChem CID90657758
Molecular FormulaC7H11O7-
Molecular Weight207.16 g/mol
Exact Mass207.05
IUPAC Name(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-methoxyoxane-2-carboxylate
SMILESCO[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C(=O)[O-]
InChIInChI=1S/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/p-1/t2-,3-,4+,5+,7-/m1/s1
InChIKeyWGLLPAPKWFDHHV-RLZVPWTLSA-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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-methoxyoxane-2-carboxylate?
The IUPAC name of (2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-methoxyoxane-2-carboxylate (CID 90657758) is (2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-methoxyoxane-2-carboxylate.
What is the SMILES notation for (2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-methoxyoxane-2-carboxylate?
The canonical SMILES for (2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-methoxyoxane-2-carboxylate is CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C(=O)[O-].
What is the InChIKey of (2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-methoxyoxane-2-carboxylate?
The InChIKey is WGLLPAPKWFDHHV-RLZVPWTLSA-M. The full InChI is InChI=1S/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/p-1/t2-,3-,4+,5+,7-/m1/s1.
What are the key properties of (2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-methoxyoxane-2-carboxylate?
(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-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,4R,5R,6R)-4,5,6-trihydroxy-3-methoxyoxane-2-carboxylate is sourced from PubChem (CID 90657758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).