[(2R,3S)-3-[(3R,4R)-3-acetamido-4-acetyloxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]-2,3-diacetyloxypropyl] acetate

C19H27NO11 — CID 134831644

IUPAC[(2R,3S)-3-[(3R,4R)-3-acetamido-4-acetyloxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]-2,3-diacetyloxypropyl] acetate
SMILESCC(=O)N[C@H]1C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)OC(CO)=C[C@H]1OC(C)=O
InChIInChI=1S/C19H27NO11/c1-9(22)20-17-15(28-11(3)24)6-14(7-21)31-19(17)18(30-13(5)26)16(29-12(4)25)8-27-10(2)23/h6,15-19,21H,7-8H2,1-5H3,(H,20,22)/t15-,16-,17-,18-,19?/m1/s1
InChIKeyTVLWDXYJBPOYLO-XTHKVDEBSA-N
MW445.42 g/mol
LogP-0.88
Rot. Bonds9

About [(2R,3S)-3-[(3R,4R)-3-acetamido-4-acetyloxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]-2,3-diacetyloxypropyl] acetate

[(2R,3S)-3-[(3R,4R)-3-acetamido-4-acetyloxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]-2,3-diacetyloxypropyl] acetate (PubChem CID 134831644) has the molecular formula C19H27NO11 and a molecular weight of 445.42 g/mol. Its IUPAC name is [(2R,3S)-3-[(3R,4R)-3-acetamido-4-acetyloxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]-2,3-diacetyloxypropyl] acetate.

Molecular Properties

Compound Name[(2R,3S)-3-[(3R,4R)-3-acetamido-4-acetyloxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]-2,3-diacetyloxypropyl] acetate
PubChem CID134831644
Molecular FormulaC19H27NO11
Molecular Weight445.42 g/mol
Exact Mass445.16
IUPAC Name[(2R,3S)-3-[(3R,4R)-3-acetamido-4-acetyloxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]-2,3-diacetyloxypropyl] acetate
SMILESCC(=O)N[C@H]1C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)OC(CO)=C[C@H]1OC(C)=O
InChIInChI=1S/C19H27NO11/c1-9(22)20-17-15(28-11(3)24)6-14(7-21)31-19(17)18(30-13(5)26)16(29-12(4)25)8-27-10(2)23/h6,15-19,21H,7-8H2,1-5H3,(H,20,22)/t15-,16-,17-,18-,19?/m1/s1
InChIKeyTVLWDXYJBPOYLO-XTHKVDEBSA-N
XLogP-0.88
TPSA163.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.42
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3S)-3-[(3R,4R)-3-acetamido-4-acetyloxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]-2,3-diacetyloxypropyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[(3R,4R)-3-acetamido-4-acetyloxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]-2,3-diacetyloxypropyl] acetate?
The IUPAC name of [(2R,3S)-3-[(3R,4R)-3-acetamido-4-acetyloxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]-2,3-diacetyloxypropyl] acetate (CID 134831644) is [(2R,3S)-3-[(3R,4R)-3-acetamido-4-acetyloxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]-2,3-diacetyloxypropyl] acetate.
What is the SMILES notation for [(2R,3S)-3-[(3R,4R)-3-acetamido-4-acetyloxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]-2,3-diacetyloxypropyl] acetate?
The canonical SMILES for [(2R,3S)-3-[(3R,4R)-3-acetamido-4-acetyloxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]-2,3-diacetyloxypropyl] acetate is CC(=O)N[C@H]1C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)OC(CO)=C[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S)-3-[(3R,4R)-3-acetamido-4-acetyloxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]-2,3-diacetyloxypropyl] acetate?
The InChIKey is TVLWDXYJBPOYLO-XTHKVDEBSA-N. The full InChI is InChI=1S/C19H27NO11/c1-9(22)20-17-15(28-11(3)24)6-14(7-21)31-19(17)18(30-13(5)26)16(29-12(4)25)8-27-10(2)23/h6,15-19,21H,7-8H2,1-5H3,(H,20,22)/t15-,16-,17-,18-,19?/m1/s1.
What are the key properties of [(2R,3S)-3-[(3R,4R)-3-acetamido-4-acetyloxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]-2,3-diacetyloxypropyl] acetate?
[(2R,3S)-3-[(3R,4R)-3-acetamido-4-acetyloxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]-2,3-diacetyloxypropyl] acetate has a molecular weight of 445.42 g/mol, XLogP of -0.88, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[(3R,4R)-3-acetamido-4-acetyloxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]-2,3-diacetyloxypropyl] acetate is sourced from PubChem (CID 134831644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).