(3R,4S,5R,6R)-3-formyl-3,4,5,6,7-pentahydroxyheptanoic acid

C8H14O8 — CID 172715343

IUPAC(3R,4S,5R,6R)-3-formyl-3,4,5,6,7-pentahydroxyheptanoic acid
SMILESO=C[C@@](O)(CC(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H14O8/c9-2-4(11)6(14)7(15)8(16,3-10)1-5(12)13/h3-4,6-7,9,11,14-16H,1-2H2,(H,12,13)/t4-,6-,7+,8+/m1/s1
InChIKeyFUEIIGDCEYZDQU-GVYWOMJSSA-N
MW238.19 g/mol
LogP-3.53
Rot. Bonds7

About (3R,4S,5R,6R)-3-formyl-3,4,5,6,7-pentahydroxyheptanoic acid

(3R,4S,5R,6R)-3-formyl-3,4,5,6,7-pentahydroxyheptanoic acid (PubChem CID 172715343) has the molecular formula C8H14O8 and a molecular weight of 238.19 g/mol. Its IUPAC name is (3R,4S,5R,6R)-3-formyl-3,4,5,6,7-pentahydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,4S,5R,6R)-3-formyl-3,4,5,6,7-pentahydroxyheptanoic acid
PubChem CID172715343
Molecular FormulaC8H14O8
Molecular Weight238.19 g/mol
Exact Mass238.07
IUPAC Name(3R,4S,5R,6R)-3-formyl-3,4,5,6,7-pentahydroxyheptanoic acid
SMILESO=C[C@@](O)(CC(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H14O8/c9-2-4(11)6(14)7(15)8(16,3-10)1-5(12)13/h3-4,6-7,9,11,14-16H,1-2H2,(H,12,13)/t4-,6-,7+,8+/m1/s1
InChIKeyFUEIIGDCEYZDQU-GVYWOMJSSA-N
XLogP-3.53
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.19
LogP ≤ 5-3.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S,5S,6R)-3-formyl-3,4,5,6,7-pentahydroxy-N-[(3R,4R,5R)-3,4,5,6-tetrahydroxyhexanoyl]heptanamide
CID 21018811
(2R)-2,14-dihydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanal
CID 91240713
(2S)-2-amino-2,3,4,5,6-pentahydroxyhexanal
CID 135374199
2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid
CID 22856678
(2R,3R,4R,5R)-2-amino-2,3,4,5,6-pentahydroxyhexanoic acid
CID 163211863
N-acetyl-N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]acetamide
CID 141249710
(2S,3R,4S,5R)-2-acetyl-2-amino-3,4,5,6-tetrahydroxyhexanal
CID 174573561
3,3-diacetyl-4-oxopentanoic acid;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CID 160911140
(3R,4S,5R,6R)-2-amino-2,3,4,5,6,7-hexahydroxyheptanal
CID 150619072
(2R,3S,4R,5R)-2-amino-1-deuterio-2,3,4,5,6-pentahydroxyhexan-1-one
CID 175982160
2-hydroxy-2-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]butanedioic acid
CID 22855900
2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one
CID 174335379

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-3-formyl-3,4,5,6,7-pentahydroxyheptanoic acid?
The IUPAC name of (3R,4S,5R,6R)-3-formyl-3,4,5,6,7-pentahydroxyheptanoic acid (CID 172715343) is (3R,4S,5R,6R)-3-formyl-3,4,5,6,7-pentahydroxyheptanoic acid.
What is the SMILES notation for (3R,4S,5R,6R)-3-formyl-3,4,5,6,7-pentahydroxyheptanoic acid?
The canonical SMILES for (3R,4S,5R,6R)-3-formyl-3,4,5,6,7-pentahydroxyheptanoic acid is O=C[C@@](O)(CC(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (3R,4S,5R,6R)-3-formyl-3,4,5,6,7-pentahydroxyheptanoic acid?
The InChIKey is FUEIIGDCEYZDQU-GVYWOMJSSA-N. The full InChI is InChI=1S/C8H14O8/c9-2-4(11)6(14)7(15)8(16,3-10)1-5(12)13/h3-4,6-7,9,11,14-16H,1-2H2,(H,12,13)/t4-,6-,7+,8+/m1/s1.
What are the key properties of (3R,4S,5R,6R)-3-formyl-3,4,5,6,7-pentahydroxyheptanoic acid?
(3R,4S,5R,6R)-3-formyl-3,4,5,6,7-pentahydroxyheptanoic acid has a molecular weight of 238.19 g/mol, XLogP of -3.53, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-3-formyl-3,4,5,6,7-pentahydroxyheptanoic acid is sourced from PubChem (CID 172715343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).