[3-[(2R,3R,4R,5R)-3-acetyl-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,4-dioxopentan-3-yl] acetate

C20H30O15 — CID 18654464

IUPAC[3-[(2R,3R,4R,5R)-3-acetyl-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,4-dioxopentan-3-yl] acetate
SMILESCC(=O)OC(C(C)=O)(C(C)=O)[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@]1(O)C(C)=O
InChIInChI=1S/C20H30O15/c1-7(23)18(31)16(30)12(6-22)34-20(18,19(8(2)24,9(3)25)33-10(4)26)35-17-15(29)14(28)13(27)11(5-21)32-17/h11-17,21-22,27-31H,5-6H2,1-4H3/t11-,12-,13-,14+,15-,16-,17-,18+,20-/m1/s1
InChIKeyDEQTWHCKLDYUDI-DWHWLLGNSA-N
MW510.45 g/mol
LogP-4.95
Rot. Bonds9

About [3-[(2R,3R,4R,5R)-3-acetyl-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,4-dioxopentan-3-yl] acetate

[3-[(2R,3R,4R,5R)-3-acetyl-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,4-dioxopentan-3-yl] acetate (PubChem CID 18654464) has the molecular formula C20H30O15 and a molecular weight of 510.45 g/mol. Its IUPAC name is [3-[(2R,3R,4R,5R)-3-acetyl-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,4-dioxopentan-3-yl] acetate.

Molecular Properties

Compound Name[3-[(2R,3R,4R,5R)-3-acetyl-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,4-dioxopentan-3-yl] acetate
PubChem CID18654464
Molecular FormulaC20H30O15
Molecular Weight510.45 g/mol
Exact Mass510.16
IUPAC Name[3-[(2R,3R,4R,5R)-3-acetyl-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,4-dioxopentan-3-yl] acetate
SMILESCC(=O)OC(C(C)=O)(C(C)=O)[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@]1(O)C(C)=O
InChIInChI=1S/C20H30O15/c1-7(23)18(31)16(30)12(6-22)34-20(18,19(8(2)24,9(3)25)33-10(4)26)35-17-15(29)14(28)13(27)11(5-21)32-17/h11-17,21-22,27-31H,5-6H2,1-4H3/t11-,12-,13-,14+,15-,16-,17-,18+,20-/m1/s1
InChIKeyDEQTWHCKLDYUDI-DWHWLLGNSA-N
XLogP-4.95
TPSA246.81 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500510.45
LogP ≤ 5-4.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [3-[(2R,3R,4R,5R)-3-acetyl-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,4-dioxopentan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(2R,3R,4R,5R)-3-acetyl-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,4-dioxopentan-3-yl] acetate?
The IUPAC name of [3-[(2R,3R,4R,5R)-3-acetyl-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,4-dioxopentan-3-yl] acetate (CID 18654464) is [3-[(2R,3R,4R,5R)-3-acetyl-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,4-dioxopentan-3-yl] acetate.
What is the SMILES notation for [3-[(2R,3R,4R,5R)-3-acetyl-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,4-dioxopentan-3-yl] acetate?
The canonical SMILES for [3-[(2R,3R,4R,5R)-3-acetyl-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,4-dioxopentan-3-yl] acetate is CC(=O)OC(C(C)=O)(C(C)=O)[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@]1(O)C(C)=O.
What is the InChIKey of [3-[(2R,3R,4R,5R)-3-acetyl-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,4-dioxopentan-3-yl] acetate?
The InChIKey is DEQTWHCKLDYUDI-DWHWLLGNSA-N. The full InChI is InChI=1S/C20H30O15/c1-7(23)18(31)16(30)12(6-22)34-20(18,19(8(2)24,9(3)25)33-10(4)26)35-17-15(29)14(28)13(27)11(5-21)32-17/h11-17,21-22,27-31H,5-6H2,1-4H3/t11-,12-,13-,14+,15-,16-,17-,18+,20-/m1/s1.
What are the key properties of [3-[(2R,3R,4R,5R)-3-acetyl-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,4-dioxopentan-3-yl] acetate?
[3-[(2R,3R,4R,5R)-3-acetyl-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,4-dioxopentan-3-yl] acetate has a molecular weight of 510.45 g/mol, XLogP of -4.95, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R,3R,4R,5R)-3-acetyl-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,4-dioxopentan-3-yl] acetate is sourced from PubChem (CID 18654464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).