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

C12H21NO11 — CID 71586761

IUPAC(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESN[C@@H](C=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@H](O)CO
InChIInChI=1S/C12H21NO11/c13-3(1-14)9(5(17)4(16)2-15)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h1,3-10,12,15-20H,2,13H2,(H,21,22)/t3-,4+,5-,6-,7-,8+,9+,10-,12+/m0/s1
InChIKeyWNWNYJSOBYTXFA-IJYCYIJYSA-N
MW355.30 g/mol
LogP-5.50
Rot. Bonds8

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

(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 71586761) has the molecular formula C12H21NO11 and a molecular weight of 355.30 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID71586761
Molecular FormulaC12H21NO11
Molecular Weight355.30 g/mol
Exact Mass355.11
IUPAC Name(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESN[C@@H](C=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@H](O)CO
InChIInChI=1S/C12H21NO11/c13-3(1-14)9(5(17)4(16)2-15)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h1,3-10,12,15-20H,2,13H2,(H,21,22)/t3-,4+,5-,6-,7-,8+,9+,10-,12+/m0/s1
InChIKeyWNWNYJSOBYTXFA-IJYCYIJYSA-N
XLogP-5.50
TPSA220.23 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500355.30
LogP ≤ 5-5.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 71586761) is (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is N[C@@H](C=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@H](O)CO.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is WNWNYJSOBYTXFA-IJYCYIJYSA-N. The full InChI is InChI=1S/C12H21NO11/c13-3(1-14)9(5(17)4(16)2-15)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h1,3-10,12,15-20H,2,13H2,(H,21,22)/t3-,4+,5-,6-,7-,8+,9+,10-,12+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 355.30 g/mol, XLogP of -5.50, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 71586761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).