(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid

C12H18O13 — CID 91193706

IUPAC(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid
SMILESO=C(O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H18O13/c13-1-4(16)8(23-10(21)5(1)17)11(22)25-12-6(18)2(14)3(15)7(24-12)9(19)20/h1-8,10,12-18,21H,(H,19,20)/t1-,2-,3-,4-,5-,6-,7+,8-,10+,12-/m0/s1
InChIKeySXXFTIVIRDKHEW-ZECYMRHOSA-N
MW370.26 g/mol
LogP-5.78
Rot. Bonds3

About (2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid

(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid (PubChem CID 91193706) has the molecular formula C12H18O13 and a molecular weight of 370.26 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid
PubChem CID91193706
Molecular FormulaC12H18O13
Molecular Weight370.26 g/mol
Exact Mass370.07
IUPAC Name(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid
SMILESO=C(O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H18O13/c13-1-4(16)8(23-10(21)5(1)17)11(22)25-12-6(18)2(14)3(15)7(24-12)9(19)20/h1-8,10,12-18,21H,(H,19,20)/t1-,2-,3-,4-,5-,6-,7+,8-,10+,12-/m0/s1
InChIKeySXXFTIVIRDKHEW-ZECYMRHOSA-N
XLogP-5.78
TPSA223.67 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500370.26
LogP ≤ 5-5.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid (CID 91193706) is (2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid is O=C(O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid?
The InChIKey is SXXFTIVIRDKHEW-ZECYMRHOSA-N. The full InChI is InChI=1S/C12H18O13/c13-1-4(16)8(23-10(21)5(1)17)11(22)25-12-6(18)2(14)3(15)7(24-12)9(19)20/h1-8,10,12-18,21H,(H,19,20)/t1-,2-,3-,4-,5-,6-,7+,8-,10+,12-/m0/s1.
What are the key properties of (2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid?
(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid has a molecular weight of 370.26 g/mol, XLogP of -5.78, 3 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 91193706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).