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

C7H12O7 — CID 16744772

IUPAC(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
SMILESCO[C@@H]1OC(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)/t2-,3-,4+,5?,7+/m0/s1
InChIKeyBOFXVYGDIRCHEQ-BEDPDUAGSA-N
MW208.17 g/mol
LogP-2.47
Rot. Bonds2

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

(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid (PubChem CID 16744772) has the molecular formula C7H12O7 and a molecular weight of 208.17 g/mol. Its IUPAC name is (3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
PubChem CID16744772
Molecular FormulaC7H12O7
Molecular Weight208.17 g/mol
Exact Mass208.06
IUPAC Name(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
SMILESCO[C@@H]1OC(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)/t2-,3-,4+,5?,7+/m0/s1
InChIKeyBOFXVYGDIRCHEQ-BEDPDUAGSA-N
XLogP-2.47
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 5-2.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid?
The IUPAC name of (3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid (CID 16744772) is (3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid.
What is the SMILES notation for (3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid?
The canonical SMILES for (3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid is CO[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid?
The InChIKey is BOFXVYGDIRCHEQ-BEDPDUAGSA-N. 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)/t2-,3-,4+,5?,7+/m0/s1.
What are the key properties of (3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid?
(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid has a molecular weight of 208.17 g/mol, XLogP of -2.47, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid is sourced from PubChem (CID 16744772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).