(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-carboxy-3,5,6-trihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C12H18O13 — CID 171125578

IUPAC(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-carboxy-3,5,6-trihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](C(=O)O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(3(1)15)24-6-4(16)8(10(20)21)23-11(22)5(6)17/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2+,3+,4+,5+,6-,7-,8-,11+,12-/m0/s1
InChIKeyUJAUOKOOCWFHTJ-IQBFROEMSA-N
MW370.26 g/mol
LogP-5.21
Rot. Bonds4

About (2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-carboxy-3,5,6-trihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-carboxy-3,5,6-trihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 171125578) has the molecular formula C12H18O13 and a molecular weight of 370.26 g/mol. Its IUPAC name is (2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-carboxy-3,5,6-trihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-carboxy-3,5,6-trihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID171125578
Molecular FormulaC12H18O13
Molecular Weight370.26 g/mol
Exact Mass370.07
IUPAC Name(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-carboxy-3,5,6-trihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](C(=O)O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(3(1)15)24-6-4(16)8(10(20)21)23-11(22)5(6)17/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2+,3+,4+,5+,6-,7-,8-,11+,12-/m0/s1
InChIKeyUJAUOKOOCWFHTJ-IQBFROEMSA-N
XLogP-5.21
TPSA223.67 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500370.26
LogP ≤ 5-5.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze (2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-carboxy-3,5,6-trihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,4S,5R,6S)-6-[(2S,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 58895644
(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162642258
(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91851238
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 5459352
(2R,3S,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-2-carboxy-6-[(2S,3S,4R,5S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91852879
(3S,4S,5S)-3,4,5-trihydroxy-6-[(3S,4R)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxane-2-carboxylic acid
CID 163072589
(2S,3S,4S,5R)-6-[(2S,3R,4S,5R)-2-carboxy-3,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91853371
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6R)-4-acetyloxy-2-carboxy-5,6-dihydroxyoxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162997897
(2S,3S,4S,5R,6S)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylic acid
CID 102281409
(2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163021419
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]oxy-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]oxy-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]oxy-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 101261507
(2S,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 91848628

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-carboxy-3,5,6-trihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-carboxy-3,5,6-trihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 171125578) is (2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-carboxy-3,5,6-trihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-carboxy-3,5,6-trihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-carboxy-3,5,6-trihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](C(=O)O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-carboxy-3,5,6-trihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is UJAUOKOOCWFHTJ-IQBFROEMSA-N. The full InChI is InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(3(1)15)24-6-4(16)8(10(20)21)23-11(22)5(6)17/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2+,3+,4+,5+,6-,7-,8-,11+,12-/m0/s1.
What are the key properties of (2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-carboxy-3,5,6-trihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-carboxy-3,5,6-trihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 370.26 g/mol, XLogP of -5.21, 4 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-carboxy-3,5,6-trihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171125578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).