(2S,3S,4S,5R,6R)-6-[(1S,2R,3S,4S,6R)-3-amino-2,4-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,5-dihydroxy-4-methyloxane-2-carboxylic acid

C14H25NO9 — CID 10043519

IUPAC(2S,3S,4S,5R,6R)-6-[(1S,2R,3S,4S,6R)-3-amino-2,4-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,5-dihydroxy-4-methyloxane-2-carboxylic acid
SMILESC[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](CO)C[C@H](O)[C@H](N)[C@H]2O)O[C@H](C(=O)O)[C@H]1O
InChIInChI=1S/C14H25NO9/c1-4-8(18)12(13(21)22)24-14(9(4)19)23-11-5(3-16)2-6(17)7(15)10(11)20/h4-12,14,16-20H,2-3,15H2,1H3,(H,21,22)/t4-,5+,6-,7-,8-,9+,10+,11-,12-,14+/m0/s1
InChIKeyDYSVWHOAERIMQA-ONJKXSAHSA-N
MW351.35 g/mol
LogP-3.40
Rot. Bonds4

About (2S,3S,4S,5R,6R)-6-[(1S,2R,3S,4S,6R)-3-amino-2,4-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,5-dihydroxy-4-methyloxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[(1S,2R,3S,4S,6R)-3-amino-2,4-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,5-dihydroxy-4-methyloxane-2-carboxylic acid (PubChem CID 10043519) has the molecular formula C14H25NO9 and a molecular weight of 351.35 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[(1S,2R,3S,4S,6R)-3-amino-2,4-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,5-dihydroxy-4-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[(1S,2R,3S,4S,6R)-3-amino-2,4-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,5-dihydroxy-4-methyloxane-2-carboxylic acid
PubChem CID10043519
Molecular FormulaC14H25NO9
Molecular Weight351.35 g/mol
Exact Mass351.15
IUPAC Name(2S,3S,4S,5R,6R)-6-[(1S,2R,3S,4S,6R)-3-amino-2,4-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,5-dihydroxy-4-methyloxane-2-carboxylic acid
SMILESC[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](CO)C[C@H](O)[C@H](N)[C@H]2O)O[C@H](C(=O)O)[C@H]1O
InChIInChI=1S/C14H25NO9/c1-4-8(18)12(13(21)22)24-14(9(4)19)23-11-5(3-16)2-6(17)7(15)10(11)20/h4-12,14,16-20H,2-3,15H2,1H3,(H,21,22)/t4-,5+,6-,7-,8-,9+,10+,11-,12-,14+/m0/s1
InChIKeyDYSVWHOAERIMQA-ONJKXSAHSA-N
XLogP-3.40
TPSA182.93 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.35
LogP ≤ 5-3.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2S,3S,4S,5R,6R)-6-[(1S,2R,3S,4S,6R)-3-amino-2,4-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,5-dihydroxy-4-methyloxane-2-carboxylic acid with MolForge

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Related Compounds

(3R,4S,6R)-3-hydroxy-6-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 169040218
6-[(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 170455349
(2S,3S,4R,5R,6S)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
CID 155803797
(2S,3R,4R,5R,6S)-5-amino-6-[(3R,4R,5R,6R)-3-amino-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
CID 171126794
(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 91847976
actinium;5-(hydroxymethyl)-3-methylcyclohexane-1,2,4-triol
CID 59933789
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 54259202
6-(4,5-dihydroxy-2,6-dimethyloxan-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 21018224
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[(2S,3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91855230
(2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 91844942
(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
(3S,4S,5S)-3,4,5-trihydroxy-6-[(3S,4R)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxane-2-carboxylic acid
CID 163072589

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[(1S,2R,3S,4S,6R)-3-amino-2,4-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,5-dihydroxy-4-methyloxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[(1S,2R,3S,4S,6R)-3-amino-2,4-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,5-dihydroxy-4-methyloxane-2-carboxylic acid (CID 10043519) is (2S,3S,4S,5R,6R)-6-[(1S,2R,3S,4S,6R)-3-amino-2,4-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,5-dihydroxy-4-methyloxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[(1S,2R,3S,4S,6R)-3-amino-2,4-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,5-dihydroxy-4-methyloxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[(1S,2R,3S,4S,6R)-3-amino-2,4-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,5-dihydroxy-4-methyloxane-2-carboxylic acid is C[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](CO)C[C@H](O)[C@H](N)[C@H]2O)O[C@H](C(=O)O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[(1S,2R,3S,4S,6R)-3-amino-2,4-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,5-dihydroxy-4-methyloxane-2-carboxylic acid?
The InChIKey is DYSVWHOAERIMQA-ONJKXSAHSA-N. The full InChI is InChI=1S/C14H25NO9/c1-4-8(18)12(13(21)22)24-14(9(4)19)23-11-5(3-16)2-6(17)7(15)10(11)20/h4-12,14,16-20H,2-3,15H2,1H3,(H,21,22)/t4-,5+,6-,7-,8-,9+,10+,11-,12-,14+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[(1S,2R,3S,4S,6R)-3-amino-2,4-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,5-dihydroxy-4-methyloxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[(1S,2R,3S,4S,6R)-3-amino-2,4-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,5-dihydroxy-4-methyloxane-2-carboxylic acid has a molecular weight of 351.35 g/mol, XLogP of -3.40, 4 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[(1S,2R,3S,4S,6R)-3-amino-2,4-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,5-dihydroxy-4-methyloxane-2-carboxylic acid is sourced from PubChem (CID 10043519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).