[(2R,3R,4S,5S)-2,3,4,5,7-pentaacetyloxy-6-oxoheptyl] acetate

C19H26O13 — CID 56639229

IUPAC[(2R,3R,4S,5S)-2,3,4,5,7-pentaacetyloxy-6-oxoheptyl] acetate
SMILESCC(=O)OCC(=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C19H26O13/c1-9(20)27-7-15(26)17(30-12(4)23)19(32-14(6)25)18(31-13(5)24)16(29-11(3)22)8-28-10(2)21/h16-19H,7-8H2,1-6H3/t16-,17-,18-,19-/m1/s1
InChIKeyXPMDRAKLEATMMH-NCXUSEDFSA-N
MW462.40 g/mol
LogP-0.59
Rot. Bonds12

About [(2R,3R,4S,5S)-2,3,4,5,7-pentaacetyloxy-6-oxoheptyl] acetate

[(2R,3R,4S,5S)-2,3,4,5,7-pentaacetyloxy-6-oxoheptyl] acetate (PubChem CID 56639229) has the molecular formula C19H26O13 and a molecular weight of 462.40 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-2,3,4,5,7-pentaacetyloxy-6-oxoheptyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-2,3,4,5,7-pentaacetyloxy-6-oxoheptyl] acetate
PubChem CID56639229
Molecular FormulaC19H26O13
Molecular Weight462.40 g/mol
Exact Mass462.14
IUPAC Name[(2R,3R,4S,5S)-2,3,4,5,7-pentaacetyloxy-6-oxoheptyl] acetate
SMILESCC(=O)OCC(=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C19H26O13/c1-9(20)27-7-15(26)17(30-12(4)23)19(32-14(6)25)18(31-13(5)24)16(29-11(3)22)8-28-10(2)21/h16-19H,7-8H2,1-6H3/t16-,17-,18-,19-/m1/s1
InChIKeyXPMDRAKLEATMMH-NCXUSEDFSA-N
XLogP-0.59
TPSA174.87 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.40
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S)-2,3,4,5,7-pentaacetyloxy-6-oxoheptyl] acetate with MolForge

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Related Compounds

2,3,4,5,6-Penta-O-acetyl-D-glucose
CID 92972
(2R,3R,4S,5R)-2-(Acetoxymethyl)-6-oxotetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 11013415
(4R,14S)-14-methoxy-4-methyl-3,17-dioxabicyclo[14.1.0]heptadecane-2,15-dione
CID 56680590
D-galactose, 2,3,4,5,6-pentaacetate
CID 81232
Penta-O-acetyl-D-gluconic acid
CID 2825764
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetoxy-6-fluoro-tetrahydropyran-2-carboxylate
CID 14352304
2,3,4,5,6-Penta(acetyloxy)hexanoic acid
CID 237829
2,3,4,5-Tetraacetyloxyhexanedioic acid
CID 230395
Ketogluconic acid methyl ester, tetrakis(trifluoroacetate) (isomer 2)
CID 91694794
D-Glucose pentaacetate
CID 520932
d-Gluconic acid, 2,3,4,6-tetra-O-methyl-, delta-lactone
CID 589269
9-O-Acetyl-2-keto-3-deoxyglycero-galacto-nononic acid
CID 195468

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-2,3,4,5,7-pentaacetyloxy-6-oxoheptyl] acetate?
The IUPAC name of [(2R,3R,4S,5S)-2,3,4,5,7-pentaacetyloxy-6-oxoheptyl] acetate (CID 56639229) is [(2R,3R,4S,5S)-2,3,4,5,7-pentaacetyloxy-6-oxoheptyl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-2,3,4,5,7-pentaacetyloxy-6-oxoheptyl] acetate?
The canonical SMILES for [(2R,3R,4S,5S)-2,3,4,5,7-pentaacetyloxy-6-oxoheptyl] acetate is CC(=O)OCC(=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S)-2,3,4,5,7-pentaacetyloxy-6-oxoheptyl] acetate?
The InChIKey is XPMDRAKLEATMMH-NCXUSEDFSA-N. The full InChI is InChI=1S/C19H26O13/c1-9(20)27-7-15(26)17(30-12(4)23)19(32-14(6)25)18(31-13(5)24)16(29-11(3)22)8-28-10(2)21/h16-19H,7-8H2,1-6H3/t16-,17-,18-,19-/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-2,3,4,5,7-pentaacetyloxy-6-oxoheptyl] acetate?
[(2R,3R,4S,5S)-2,3,4,5,7-pentaacetyloxy-6-oxoheptyl] acetate has a molecular weight of 462.40 g/mol, XLogP of -0.59, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-2,3,4,5,7-pentaacetyloxy-6-oxoheptyl] acetate is sourced from PubChem (CID 56639229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).