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

C14H20O10 — CID 18655961

IUPAC(2R,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-7-oxooctanal
SMILESCC(=O)C(O)[C@@H](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/h5,10-11,20-24H,1-4H3/t10?,11-,12-,13-,14-/m1/s1
InChIKeyRZBDNMLCXKERMD-OOAQSJESSA-N
MW348.30 g/mol
LogP-3.54
Rot. Bonds9

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

(2R,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-7-oxooctanal (PubChem CID 18655961) has the molecular formula C14H20O10 and a molecular weight of 348.30 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-7-oxooctanal.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-7-oxooctanal
PubChem CID18655961
Molecular FormulaC14H20O10
Molecular Weight348.30 g/mol
Exact Mass348.11
IUPAC Name(2R,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-7-oxooctanal
SMILESCC(=O)C(O)[C@@H](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/h5,10-11,20-24H,1-4H3/t10?,11-,12-,13-,14-/m1/s1
InChIKeyRZBDNMLCXKERMD-OOAQSJESSA-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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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-7-oxooctanal?
The IUPAC name of (2R,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-7-oxooctanal (CID 18655961) is (2R,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-7-oxooctanal.
What is the SMILES notation for (2R,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-7-oxooctanal?
The canonical SMILES for (2R,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-7-oxooctanal is CC(=O)C(O)[C@@H](O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@@](O)(C=O)C(C)=O.
What is the InChIKey of (2R,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-7-oxooctanal?
The InChIKey is RZBDNMLCXKERMD-OOAQSJESSA-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/h5,10-11,20-24H,1-4H3/t10?,11-,12-,13-,14-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-7-oxooctanal?
(2R,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-7-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,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-7-oxooctanal is sourced from PubChem (CID 18655961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).