(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexanal

C12H22O10 — CID 155657558

IUPAC(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexanal
SMILESC[C@@H]1OC([C@](O)([C@H](O)[C@H](O)CO)[C@@H](O)C=O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H22O10/c1-4-7(17)8(18)9(19)11(22-4)12(21,6(16)3-14)10(20)5(15)2-13/h3-11,13,15-21H,2H2,1H3/t4-,5+,6-,7+,8+,9-,10+,11?,12+/m0/s1
InChIKeyZHHODGZFRAALNG-ISXVDHFESA-N
MW326.30 g/mol
LogP-5.14
Rot. Bonds6

About (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexanal

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexanal (PubChem CID 155657558) has the molecular formula C12H22O10 and a molecular weight of 326.30 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexanal.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexanal
PubChem CID155657558
Molecular FormulaC12H22O10
Molecular Weight326.30 g/mol
Exact Mass326.12
IUPAC Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexanal
SMILESC[C@@H]1OC([C@](O)([C@H](O)[C@H](O)CO)[C@@H](O)C=O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H22O10/c1-4-7(17)8(18)9(19)11(22-4)12(21,6(16)3-14)10(20)5(15)2-13/h3-11,13,15-21H,2H2,1H3/t4-,5+,6-,7+,8+,9-,10+,11?,12+/m0/s1
InChIKeyZHHODGZFRAALNG-ISXVDHFESA-N
XLogP-5.14
TPSA188.14 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.30
LogP ≤ 5-5.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexanal with MolForge

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Related Compounds

2,3,4,5,6-pentahydroxy-2-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexanal
CID 155231290
(2S,3R,4R,5R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,2,3,4,5,6-hexol
CID 91573212
N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxo-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-2-yl]acetamide
CID 56619494
(3R,4R)-1,3,4,5-tetrahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pentan-2-one
CID 139759910
2,3,4,5,6-pentahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanal
CID 134204645
(2R,3S,4R,5R)-3,5,6-trihydroxy-2,4-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]hexanal
CID 89454391
2,3,4,5,6-pentahydroxy-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanal
CID 175066390
(2S,3R,5R)-2-tert-butyl-6-methyloxane-3,4,5-triol
CID 58716381
(2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]pentan-1-one
CID 91216486
N-[(3R,4R,5S,6R)-2-[(2R,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 68716010
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-1-one
CID 54235326
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-3-yl]phosphonic acid
CID 174492611

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexanal?
The IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexanal (CID 155657558) is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexanal.
What is the SMILES notation for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexanal?
The canonical SMILES for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexanal is C[C@@H]1OC([C@](O)([C@H](O)[C@H](O)CO)[C@@H](O)C=O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexanal?
The InChIKey is ZHHODGZFRAALNG-ISXVDHFESA-N. The full InChI is InChI=1S/C12H22O10/c1-4-7(17)8(18)9(19)11(22-4)12(21,6(16)3-14)10(20)5(15)2-13/h3-11,13,15-21H,2H2,1H3/t4-,5+,6-,7+,8+,9-,10+,11?,12+/m0/s1.
What are the key properties of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexanal?
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexanal has a molecular weight of 326.30 g/mol, XLogP of -5.14, 6 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexanal is sourced from PubChem (CID 155657558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).