(2R,3R,4S,5R)-2-(Acetoxymethyl)-6-oxotetrahydro-2H-pyran-3,4,5-triyl triacetate

C14H18O10 — CID 11013415

IUPAC[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-oxooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)OC(=O)C)OC(=O)C)OC(=O)C
InChIInChI=1S/C14H18O10/c1-6(15)20-5-10-11(21-7(2)16)12(22-8(3)17)13(14(19)24-10)23-9(4)18/h10-13H,5H2,1-4H3/t10-,11-,12+,13-/m1/s1
InChIKeyBWFISYIJSZXAOV-FVCCEPFGSA-N
MW346.29 g/mol
LogP-0.30
Rot. Bonds9

About (2R,3R,4S,5R)-2-(Acetoxymethyl)-6-oxotetrahydro-2H-pyran-3,4,5-triyl triacetate

(2R,3R,4S,5R)-2-(Acetoxymethyl)-6-oxotetrahydro-2H-pyran-3,4,5-triyl triacetate (PubChem CID 11013415) has the molecular formula C14H18O10 and a molecular weight of 346.29 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-oxooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(Acetoxymethyl)-6-oxotetrahydro-2H-pyran-3,4,5-triyl triacetate
PubChem CID11013415
Molecular FormulaC14H18O10
Molecular Weight346.29 g/mol
Exact Mass346.09
IUPAC Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-oxooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)OC(=O)C)OC(=O)C)OC(=O)C
InChIInChI=1S/C14H18O10/c1-6(15)20-5-10-11(21-7(2)16)12(22-8(3)17)13(14(19)24-10)23-9(4)18/h10-13H,5H2,1-4H3/t10-,11-,12+,13-/m1/s1
InChIKeyBWFISYIJSZXAOV-FVCCEPFGSA-N
XLogP-0.30
TPSA132.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms24
Complexity540

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R)-2-(Acetoxymethyl)-6-oxotetrahydro-2H-pyran-3,4,5-triyl triacetate with MolForge

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Related Compounds

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CID 636372
2,3,4,5,6-Penta-O-acetyl-D-glucose
CID 92972
Methyl 1,2,3,4-tetra-O-acetyl-beta-D-glucopyranuronate
CID 95087
(3S,3aR,6R,6aR)-6-(acetyloxy)-2,5-dioxo-hexahydrofuro[3,2-b]furan-3-yl acetate
CID 688576
Methyl D-glucopyranuronate 1,2,3,4-tetraacetate
CID 11047049
[(2R,3R,4S,5R)-6-oxo-4,5-di(propanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] propanoate
CID 53389279
Acetobromo-alpha-D-glucuronic acid methyl ester
CID 88785
D-Glucopyranuronic acid, 1-bromo-1-deoxy-, methyl ester, triacetate
CID 11176946
1,6-Diethyl hexarate
CID 228094
alpha-D-Galactopyranosiduronic acid, methyl methyl ester, triacetate
CID 142031
D-galactose, 2,3,4,5,6-pentaacetate
CID 81232
Penta-O-acetyl-D-gluconic acid
CID 2825764

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(Acetoxymethyl)-6-oxotetrahydro-2H-pyran-3,4,5-triyl triacetate?
The IUPAC name of (2R,3R,4S,5R)-2-(Acetoxymethyl)-6-oxotetrahydro-2H-pyran-3,4,5-triyl triacetate (CID 11013415) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-oxooxan-2-yl]methyl acetate.
What is the SMILES notation for (2R,3R,4S,5R)-2-(Acetoxymethyl)-6-oxotetrahydro-2H-pyran-3,4,5-triyl triacetate?
The canonical SMILES for (2R,3R,4S,5R)-2-(Acetoxymethyl)-6-oxotetrahydro-2H-pyran-3,4,5-triyl triacetate is CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)OC(=O)C)OC(=O)C)OC(=O)C.
What is the InChIKey of (2R,3R,4S,5R)-2-(Acetoxymethyl)-6-oxotetrahydro-2H-pyran-3,4,5-triyl triacetate?
The InChIKey is BWFISYIJSZXAOV-FVCCEPFGSA-N. The full InChI is InChI=1S/C14H18O10/c1-6(15)20-5-10-11(21-7(2)16)12(22-8(3)17)13(14(19)24-10)23-9(4)18/h10-13H,5H2,1-4H3/t10-,11-,12+,13-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(Acetoxymethyl)-6-oxotetrahydro-2H-pyran-3,4,5-triyl triacetate?
(2R,3R,4S,5R)-2-(Acetoxymethyl)-6-oxotetrahydro-2H-pyran-3,4,5-triyl triacetate has a molecular weight of 346.29 g/mol, XLogP of -0.30, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(Acetoxymethyl)-6-oxotetrahydro-2H-pyran-3,4,5-triyl triacetate is sourced from PubChem (CID 11013415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).