(2R,3R,4R,5S,6S)-6-[(1S,2R,3S,4S)-1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C12H18O13 — CID 125037625

IUPAC(2R,3R,4R,5S,6S)-6-[(1S,2R,3S,4S)-1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)C(=O)O
InChIInChI=1S/C12H18O13/c13-1-2(14)3(15)8(7(19)10(20)21)24-12-6(18)4(16)5(17)9(25-12)11(22)23/h1-9,12,14-19H,(H,20,21)(H,22,23)/t2-,3+,4-,5-,6+,7+,8-,9-,12+/m1/s1
InChIKeySYBQLSSECRIKMJ-IKZZVXMLSA-N
MW370.26 g/mol
LogP-5.37
Rot. Bonds8

About (2R,3R,4R,5S,6S)-6-[(1S,2R,3S,4S)-1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2R,3R,4R,5S,6S)-6-[(1S,2R,3S,4S)-1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 125037625) has the molecular formula C12H18O13 and a molecular weight of 370.26 g/mol. Its IUPAC name is (2R,3R,4R,5S,6S)-6-[(1S,2R,3S,4S)-1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R,5S,6S)-6-[(1S,2R,3S,4S)-1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID125037625
Molecular FormulaC12H18O13
Molecular Weight370.26 g/mol
Exact Mass370.07
IUPAC Name(2R,3R,4R,5S,6S)-6-[(1S,2R,3S,4S)-1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)C(=O)O
InChIInChI=1S/C12H18O13/c13-1-2(14)3(15)8(7(19)10(20)21)24-12-6(18)4(16)5(17)9(25-12)11(22)23/h1-9,12,14-19H,(H,20,21)(H,22,23)/t2-,3+,4-,5-,6+,7+,8-,9-,12+/m1/s1
InChIKeySYBQLSSECRIKMJ-IKZZVXMLSA-N
XLogP-5.37
TPSA231.51 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500370.26
LogP ≤ 5-5.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5S,6S)-6-[(1S,2R,3S,4S)-1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[(2R,4R,5S)-6-carboxy-5-[(2R,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,4,5-trihydroxyhexanedioic acid
CID 71153812
(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]oxyoxane-2-carboxylic acid
CID 165357004
trisodium;(3R,4R,6R)-6-[(3S,5R,6S)-2-carboxylato-6-[(2R,3S)-1-carboxylato-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 59109202
hexasodium;(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6R)-2-carboxylato-6-[(2R,3S,4R,5S,6R)-2-carboxylato-6-[(2R,3S,4R,5S,6R)-2-carboxylato-6-[(2R,3S,4R,5S,6R)-2-carboxylato-6-[(1R,2S,3R,4S)-1-carboxylato-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-4,5-dihydroxyoxan-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-carboxylate
CID 172642719
6-(2,4-dimethylpentan-3-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162993704
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]oxan-2-yl]methoxy]oxane-2-carboxylic acid
CID 100995680
5-formyloxy-4-(6-formyloxy-3,4,5-trihydroxyoxan-2-yl)oxy-2,3,5-trihydroxypentanoic acid
CID 155647280
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-pentan-3-yloxyoxane-2-carboxylic acid
CID 170209447
(2R,3S,4R)-2,4,5-trihydroxy-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanal
CID 172864276
(2R,3S,4S,5S)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trihydroxyhexanal
CID 121434178
(3R,4S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163904294
2,3,5-trihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexanoic acid
CID 167249513

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6S)-6-[(1S,2R,3S,4S)-1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3R,4R,5S,6S)-6-[(1S,2R,3S,4S)-1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 125037625) is (2R,3R,4R,5S,6S)-6-[(1S,2R,3S,4S)-1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4R,5S,6S)-6-[(1S,2R,3S,4S)-1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3R,4R,5S,6S)-6-[(1S,2R,3S,4S)-1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)C(=O)O.
What is the InChIKey of (2R,3R,4R,5S,6S)-6-[(1S,2R,3S,4S)-1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is SYBQLSSECRIKMJ-IKZZVXMLSA-N. The full InChI is InChI=1S/C12H18O13/c13-1-2(14)3(15)8(7(19)10(20)21)24-12-6(18)4(16)5(17)9(25-12)11(22)23/h1-9,12,14-19H,(H,20,21)(H,22,23)/t2-,3+,4-,5-,6+,7+,8-,9-,12+/m1/s1.
What are the key properties of (2R,3R,4R,5S,6S)-6-[(1S,2R,3S,4S)-1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2R,3R,4R,5S,6S)-6-[(1S,2R,3S,4S)-1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 370.26 g/mol, XLogP of -5.37, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6S)-6-[(1S,2R,3S,4S)-1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 125037625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).