methyl (2R,3R)-3-acetamido-6-benzoyloxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate

C25H29NO12 — CID 57332451

IUPACmethyl (2R,3R)-3-acetamido-6-benzoyloxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate
SMILESCOC(=O)C1(OC(=O)c2ccccc2)C=C[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C25H29NO12/c1-14(27)26-19-11-12-25(24(32)33-5,38-23(31)18-9-7-6-8-10-18)37-21(19)22(36-17(4)30)20(35-16(3)29)13-34-15(2)28/h6-12,19-22H,13H2,1-5H3,(H,26,27)/t19-,20-,21-,22-,25?/m1/s1
InChIKeyJUHUNLKILSJIDK-KOGKCOTNSA-N
MW535.50 g/mol
LogP0.60
Rot. Bonds10

About methyl (2R,3R)-3-acetamido-6-benzoyloxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate

methyl (2R,3R)-3-acetamido-6-benzoyloxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate (PubChem CID 57332451) has the molecular formula C25H29NO12 and a molecular weight of 535.50 g/mol. Its IUPAC name is methyl (2R,3R)-3-acetamido-6-benzoyloxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-acetamido-6-benzoyloxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate
PubChem CID57332451
Molecular FormulaC25H29NO12
Molecular Weight535.50 g/mol
Exact Mass535.17
IUPAC Namemethyl (2R,3R)-3-acetamido-6-benzoyloxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate
SMILESCOC(=O)C1(OC(=O)c2ccccc2)C=C[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C25H29NO12/c1-14(27)26-19-11-12-25(24(32)33-5,38-23(31)18-9-7-6-8-10-18)37-21(19)22(36-17(4)30)20(35-16(3)29)13-34-15(2)28/h6-12,19-22H,13H2,1-5H3,(H,26,27)/t19-,20-,21-,22-,25?/m1/s1
InChIKeyJUHUNLKILSJIDK-KOGKCOTNSA-N
XLogP0.60
TPSA169.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.50
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-acetamido-6-benzoyloxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate?
The IUPAC name of methyl (2R,3R)-3-acetamido-6-benzoyloxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate (CID 57332451) is methyl (2R,3R)-3-acetamido-6-benzoyloxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3R)-3-acetamido-6-benzoyloxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate?
The canonical SMILES for methyl (2R,3R)-3-acetamido-6-benzoyloxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate is COC(=O)C1(OC(=O)c2ccccc2)C=C[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2R,3R)-3-acetamido-6-benzoyloxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate?
The InChIKey is JUHUNLKILSJIDK-KOGKCOTNSA-N. The full InChI is InChI=1S/C25H29NO12/c1-14(27)26-19-11-12-25(24(32)33-5,38-23(31)18-9-7-6-8-10-18)37-21(19)22(36-17(4)30)20(35-16(3)29)13-34-15(2)28/h6-12,19-22H,13H2,1-5H3,(H,26,27)/t19-,20-,21-,22-,25?/m1/s1.
What are the key properties of methyl (2R,3R)-3-acetamido-6-benzoyloxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate?
methyl (2R,3R)-3-acetamido-6-benzoyloxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate has a molecular weight of 535.50 g/mol, XLogP of 0.60, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-acetamido-6-benzoyloxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate is sourced from PubChem (CID 57332451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).