(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-2-(2-oxopropyl)hexanal

C9H16O6 — CID 87695330

IUPAC(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-2-(2-oxopropyl)hexanal
SMILESCC(=O)C[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C9H16O6/c1-5(12)2-6(3-10)8(14)9(15)7(13)4-11/h3,6-9,11,13-15H,2,4H2,1H3/t6-,7+,8+,9-/m0/s1
InChIKeyWBYCCZJHAFMWKO-KDXUFGMBSA-N
MW220.22 g/mol
LogP-2.14
Rot. Bonds7

About (2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-2-(2-oxopropyl)hexanal

(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-2-(2-oxopropyl)hexanal (PubChem CID 87695330) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is (2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-2-(2-oxopropyl)hexanal.

Molecular Properties

Compound Name(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-2-(2-oxopropyl)hexanal
PubChem CID87695330
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-2-(2-oxopropyl)hexanal
SMILESCC(=O)C[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C9H16O6/c1-5(12)2-6(3-10)8(14)9(15)7(13)4-11/h3,6-9,11,13-15H,2,4H2,1H3/t6-,7+,8+,9-/m0/s1
InChIKeyWBYCCZJHAFMWKO-KDXUFGMBSA-N
XLogP-2.14
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-2.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5S,6R,7R)-4,5,6,7,8,9-hexahydroxynonan-2-one
CID 163728512
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
acetic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 173049059
acetic acid;azane;2,3,4,5,6-pentahydroxyhexanal
CID 174736438
azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;acetate
CID 87881903
(2R,3S,4R)-3,4,5-trihydroxy-2-methylpentanal
CID 121397580
calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;diacetate
CID 163677302
formic acid;hexane-1,2,3,4,5,6-hexol
CID 139544091
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87277694
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87346287
triacetyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium
CID 22789786
(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate
CID 19078074

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-2-(2-oxopropyl)hexanal?
The IUPAC name of (2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-2-(2-oxopropyl)hexanal (CID 87695330) is (2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-2-(2-oxopropyl)hexanal.
What is the SMILES notation for (2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-2-(2-oxopropyl)hexanal?
The canonical SMILES for (2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-2-(2-oxopropyl)hexanal is CC(=O)C[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-2-(2-oxopropyl)hexanal?
The InChIKey is WBYCCZJHAFMWKO-KDXUFGMBSA-N. The full InChI is InChI=1S/C9H16O6/c1-5(12)2-6(3-10)8(14)9(15)7(13)4-11/h3,6-9,11,13-15H,2,4H2,1H3/t6-,7+,8+,9-/m0/s1.
What are the key properties of (2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-2-(2-oxopropyl)hexanal?
(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-2-(2-oxopropyl)hexanal has a molecular weight of 220.22 g/mol, XLogP of -2.14, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-2-(2-oxopropyl)hexanal is sourced from PubChem (CID 87695330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).