(2R,3R,4S)-2,3,4-triacetyl-2,3,4,6,7-pentahydroxy-5-oxooctanal

C14H20O10 — CID 54427876

IUPAC(2R,3R,4S)-2,3,4-triacetyl-2,3,4,6,7-pentahydroxy-5-oxooctanal
SMILESCC(=O)[C@](O)(C(=O)C(O)C(C)O)[C@@](O)(C(C)=O)[C@@](O)(C=O)C(C)=O
InChIInChI=1S/C14H20O10/c1-6(16)10(20)11(21)13(23,8(3)18)14(24,9(4)19)12(22,5-15)7(2)17/h5-6,10,16,20,22-24H,1-4H3/t6?,10?,12-,13+,14-/m1/s1
InChIKeyWFKFKOHKKJYKDV-SPXVUTSASA-N
MW348.30 g/mol
LogP-3.54
Rot. Bonds9

About (2R,3R,4S)-2,3,4-triacetyl-2,3,4,6,7-pentahydroxy-5-oxooctanal

(2R,3R,4S)-2,3,4-triacetyl-2,3,4,6,7-pentahydroxy-5-oxooctanal (PubChem CID 54427876) has the molecular formula C14H20O10 and a molecular weight of 348.30 g/mol. Its IUPAC name is (2R,3R,4S)-2,3,4-triacetyl-2,3,4,6,7-pentahydroxy-5-oxooctanal.

Molecular Properties

Compound Name(2R,3R,4S)-2,3,4-triacetyl-2,3,4,6,7-pentahydroxy-5-oxooctanal
PubChem CID54427876
Molecular FormulaC14H20O10
Molecular Weight348.30 g/mol
Exact Mass348.11
IUPAC Name(2R,3R,4S)-2,3,4-triacetyl-2,3,4,6,7-pentahydroxy-5-oxooctanal
SMILESCC(=O)[C@](O)(C(=O)C(O)C(C)O)[C@@](O)(C(C)=O)[C@@](O)(C=O)C(C)=O
InChIInChI=1S/C14H20O10/c1-6(16)10(20)11(21)13(23,8(3)18)14(24,9(4)19)12(22,5-15)7(2)17/h5-6,10,16,20,22-24H,1-4H3/t6?,10?,12-,13+,14-/m1/s1
InChIKeyWFKFKOHKKJYKDV-SPXVUTSASA-N
XLogP-3.54
TPSA186.50 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 5-3.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S)-2,3,4-triacetyl-8-bromo-2,3,4,6,7-pentahydroxy-5-oxooctanal
CID 57119703
[(3R,4S,5S)-4,5-diacetyl-3-formyl-4,5,7,8-tetrahydroxy-2,6-dioxononan-3-yl] 2,2,2-trichloroethanimidate
CID 123930665
(6S,7S,8R)-6,7,8-triacetyl-1-bromo-6,7,8,10,11-pentahydroxydodecane-4,5,9-trione
CID 54315218
(4S,5S,6S)-4,5-diacetyl-4,5,6-trihydroxy-6-[(1R)-1-hydroxyethyl]octane-2,3,7-trione
CID 86631770
(3S,4S)-3,4-dihydroxy-2-oxopentanal
CID 130737354
(2R,3S,4R,5R)-2-acetyl-2,3,5-trihydroxy-4-methoxyhexanal
CID 123227278
5,6-dihydroxyheptane-2,4-dione
CID 156702092
(4S,5S)-4,5-dihydroxyhexane-2,3-dione
CID 57392938
(4S,5R,6R,7S)-4,5,6-triacetyl-4,5,6,8-tetrahydroxy-7-sulfanyldecane-2,3,9-trione
CID 175173616
(2S,3R,4S,5S)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-methyl-6-oxoheptanoyl bromide
CID 141311165
(2R,3S,4R,5R)-2-formyl-2,3,4,5-tetrahydroxyhexanamide
CID 91313490
(2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal
CID 20638965

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2,3,4-triacetyl-2,3,4,6,7-pentahydroxy-5-oxooctanal?
The IUPAC name of (2R,3R,4S)-2,3,4-triacetyl-2,3,4,6,7-pentahydroxy-5-oxooctanal (CID 54427876) is (2R,3R,4S)-2,3,4-triacetyl-2,3,4,6,7-pentahydroxy-5-oxooctanal.
What is the SMILES notation for (2R,3R,4S)-2,3,4-triacetyl-2,3,4,6,7-pentahydroxy-5-oxooctanal?
The canonical SMILES for (2R,3R,4S)-2,3,4-triacetyl-2,3,4,6,7-pentahydroxy-5-oxooctanal is CC(=O)[C@](O)(C(=O)C(O)C(C)O)[C@@](O)(C(C)=O)[C@@](O)(C=O)C(C)=O.
What is the InChIKey of (2R,3R,4S)-2,3,4-triacetyl-2,3,4,6,7-pentahydroxy-5-oxooctanal?
The InChIKey is WFKFKOHKKJYKDV-SPXVUTSASA-N. The full InChI is InChI=1S/C14H20O10/c1-6(16)10(20)11(21)13(23,8(3)18)14(24,9(4)19)12(22,5-15)7(2)17/h5-6,10,16,20,22-24H,1-4H3/t6?,10?,12-,13+,14-/m1/s1.
What are the key properties of (2R,3R,4S)-2,3,4-triacetyl-2,3,4,6,7-pentahydroxy-5-oxooctanal?
(2R,3R,4S)-2,3,4-triacetyl-2,3,4,6,7-pentahydroxy-5-oxooctanal has a molecular weight of 348.30 g/mol, XLogP of -3.54, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2,3,4-triacetyl-2,3,4,6,7-pentahydroxy-5-oxooctanal is sourced from PubChem (CID 54427876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).