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

C19H27NO11 — CID 24886644

IUPACmethyl (2R,3R,6S)-3-acetamido-6-methoxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate
SMILESCOC(=O)[C@]1(OC)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/C19H27NO11/c1-10(21)20-14-7-8-19(27-6,18(25)26-5)31-16(14)17(30-13(4)24)15(29-12(3)23)9-28-11(2)22/h7-8,14-17H,9H2,1-6H3,(H,20,21)/t14-,15-,16-,17-,19+/m1/s1
InChIKeyMCYBRPURZJNDEP-VDCDIQELSA-N
MW445.42 g/mol
LogP-0.61
Rot. Bonds9

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

methyl (2R,3R,6S)-3-acetamido-6-methoxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate (PubChem CID 24886644) has the molecular formula C19H27NO11 and a molecular weight of 445.42 g/mol. Its IUPAC name is methyl (2R,3R,6S)-3-acetamido-6-methoxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,6S)-3-acetamido-6-methoxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate
PubChem CID24886644
Molecular FormulaC19H27NO11
Molecular Weight445.42 g/mol
Exact Mass445.16
IUPAC Namemethyl (2R,3R,6S)-3-acetamido-6-methoxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate
SMILESCOC(=O)[C@]1(OC)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/C19H27NO11/c1-10(21)20-14-7-8-19(27-6,18(25)26-5)31-16(14)17(30-13(4)24)15(29-12(3)23)9-28-11(2)22/h7-8,14-17H,9H2,1-6H3,(H,20,21)/t14-,15-,16-,17-,19+/m1/s1
InChIKeyMCYBRPURZJNDEP-VDCDIQELSA-N
XLogP-0.61
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.42
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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,6S)-3-acetamido-6-methoxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate?
The IUPAC name of methyl (2R,3R,6S)-3-acetamido-6-methoxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate (CID 24886644) is methyl (2R,3R,6S)-3-acetamido-6-methoxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3R,6S)-3-acetamido-6-methoxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate?
The canonical SMILES for methyl (2R,3R,6S)-3-acetamido-6-methoxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate is COC(=O)[C@]1(OC)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,6S)-3-acetamido-6-methoxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate?
The InChIKey is MCYBRPURZJNDEP-VDCDIQELSA-N. The full InChI is InChI=1S/C19H27NO11/c1-10(21)20-14-7-8-19(27-6,18(25)26-5)31-16(14)17(30-13(4)24)15(29-12(3)23)9-28-11(2)22/h7-8,14-17H,9H2,1-6H3,(H,20,21)/t14-,15-,16-,17-,19+/m1/s1.
What are the key properties of methyl (2R,3R,6S)-3-acetamido-6-methoxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate?
methyl (2R,3R,6S)-3-acetamido-6-methoxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate has a molecular weight of 445.42 g/mol, XLogP of -0.61, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,6S)-3-acetamido-6-methoxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate is sourced from PubChem (CID 24886644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).