(2R,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanal

C7H14O7 — CID 22868666

IUPAC(2R,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanal
SMILESO=C[C@H](O)[C@@H](O)[C@H](O)C(O)(CO)CO
InChIInChI=1S/C7H14O7/c8-1-4(11)5(12)6(13)7(14,2-9)3-10/h1,4-6,9-14H,2-3H2/t4-,5+,6-/m0/s1
InChIKeyXZYUBZMKCHVMJS-JKUQZMGJSA-N
MW210.18 g/mol
LogP-4.02
Rot. Bonds6

About (2R,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanal

(2R,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanal (PubChem CID 22868666) has the molecular formula C7H14O7 and a molecular weight of 210.18 g/mol. Its IUPAC name is (2R,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanal.

Molecular Properties

Compound Name(2R,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanal
PubChem CID22868666
Molecular FormulaC7H14O7
Molecular Weight210.18 g/mol
Exact Mass210.07
IUPAC Name(2R,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanal
SMILESO=C[C@H](O)[C@@H](O)[C@H](O)C(O)(CO)CO
InChIInChI=1S/C7H14O7/c8-1-4(11)5(12)6(13)7(14,2-9)3-10/h1,4-6,9-14H,2-3H2/t4-,5+,6-/m0/s1
InChIKeyXZYUBZMKCHVMJS-JKUQZMGJSA-N
XLogP-4.02
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500210.18
LogP ≤ 5-4.02
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

(2R,3S,4S)-5-dodecyl-2,3,4,5-tetrahydroxyheptadecanal
CID 171620833
5,5-difluoro-2,3,4-trihydroxy-4-(hydroxymethyl)pentanal
CID 174815881
(2S,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanoic acid
CID 71300768
2,3,4,5,6-pentahydroxyhexanal;silver
CID 174703669
(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 5311110
(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 139557023
(2S,3S,4R)-2,3,4,5-tetrahydroxy(113C)pentanal
CID 131883808
(2R,3R,4R)-2,3,4,5-tetrahydroxy(2,3,4,5-13C4)pentanal
CID 87229143
(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 87648240
(2S,3S,4S)-2,3,4,5-tetrahydroxy(1,2,3,4,5-13C5)pentanal
CID 155903800
(2R,3R,4R)-2,3,4,5-tetrahydroxy(1,2-13C2)pentanal
CID 101262553
(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-2-methyl-6-oxohexanenitrile
CID 87203126

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanal?
The IUPAC name of (2R,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanal (CID 22868666) is (2R,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanal.
What is the SMILES notation for (2R,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanal?
The canonical SMILES for (2R,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanal is O=C[C@H](O)[C@@H](O)[C@H](O)C(O)(CO)CO.
What is the InChIKey of (2R,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanal?
The InChIKey is XZYUBZMKCHVMJS-JKUQZMGJSA-N. The full InChI is InChI=1S/C7H14O7/c8-1-4(11)5(12)6(13)7(14,2-9)3-10/h1,4-6,9-14H,2-3H2/t4-,5+,6-/m0/s1.
What are the key properties of (2R,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanal?
(2R,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanal has a molecular weight of 210.18 g/mol, XLogP of -4.02, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanal is sourced from PubChem (CID 22868666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).