[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2,3,4,5-tetrahydroxyhexanal

C14H27NO11 — CID 174516749

IUPAC[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2,3,4,5-tetrahydroxyhexanal
SMILESCC(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N.CC(O)C(O)C(O)C(O)C=O
InChIInChI=1S/C8H15NO6.C6H12O5/c1-3(11)14-8-5(9)7(13)6(12)4(2-10)15-8;1-3(8)5(10)6(11)4(9)2-7/h4-8,10,12-13H,2,9H2,1H3;2-6,8-11H,1H3/t4-,5-,6-,7-,8?;/m1./s1
InChIKeyRMJSWOFNUAWTPI-FROKLYQUSA-N
MW385.37 g/mol
LogP-5.04
Rot. Bonds6

About [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2,3,4,5-tetrahydroxyhexanal

[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2,3,4,5-tetrahydroxyhexanal (PubChem CID 174516749) has the molecular formula C14H27NO11 and a molecular weight of 385.37 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2,3,4,5-tetrahydroxyhexanal.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2,3,4,5-tetrahydroxyhexanal
PubChem CID174516749
Molecular FormulaC14H27NO11
Molecular Weight385.37 g/mol
Exact Mass385.16
IUPAC Name[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2,3,4,5-tetrahydroxyhexanal
SMILESCC(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N.CC(O)C(O)C(O)C(O)C=O
InChIInChI=1S/C8H15NO6.C6H12O5/c1-3(11)14-8-5(9)7(13)6(12)4(2-10)15-8;1-3(8)5(10)6(11)4(9)2-7/h4-8,10,12-13H,2,9H2,1H3;2-6,8-11H,1H3/t4-,5-,6-,7-,8?;/m1./s1
InChIKeyRMJSWOFNUAWTPI-FROKLYQUSA-N
XLogP-5.04
TPSA220.23 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500385.37
LogP ≤ 5-5.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-hydroxypropanoic acid
CID 174924869
[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 174812215
[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-amino-3-hydroxypropanoic acid
CID 174926111
[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-amino-3-hydroxypropanoic acid
CID 175147018
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal
CID 173368353
(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 87290194
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 14859665
cyclohexane-1,2,3,4,5,6-hexol;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal
CID 87834468
[(4S,5R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-3-yl] acetate
CID 174063951
O-methylhydroxylamine;bis((2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal)
CID 87931071
(3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfo 2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 175091793
(3S,4R,6R)-5-amino-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4-diol
CID 140856132

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2,3,4,5-tetrahydroxyhexanal?
The IUPAC name of [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2,3,4,5-tetrahydroxyhexanal (CID 174516749) is [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2,3,4,5-tetrahydroxyhexanal.
What is the SMILES notation for [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2,3,4,5-tetrahydroxyhexanal?
The canonical SMILES for [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2,3,4,5-tetrahydroxyhexanal is CC(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N.CC(O)C(O)C(O)C(O)C=O.
What is the InChIKey of [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2,3,4,5-tetrahydroxyhexanal?
The InChIKey is RMJSWOFNUAWTPI-FROKLYQUSA-N. The full InChI is InChI=1S/C8H15NO6.C6H12O5/c1-3(11)14-8-5(9)7(13)6(12)4(2-10)15-8;1-3(8)5(10)6(11)4(9)2-7/h4-8,10,12-13H,2,9H2,1H3;2-6,8-11H,1H3/t4-,5-,6-,7-,8?;/m1./s1.
What are the key properties of [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2,3,4,5-tetrahydroxyhexanal?
[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2,3,4,5-tetrahydroxyhexanal has a molecular weight of 385.37 g/mol, XLogP of -5.04, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2,3,4,5-tetrahydroxyhexanal is sourced from PubChem (CID 174516749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).