methyl (2R,3S)-3-acetamido-4-oxo-2-[(1S,2S)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate

C18H23NO11 — CID 101018603

IUPACmethyl (2R,3S)-3-acetamido-4-oxo-2-[(1S,2S)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate
SMILESCOC(=O)C1=CC(=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C18H23NO11/c1-8(20)19-15-12(24)6-13(18(25)26-5)30-17(15)16(29-11(4)23)14(28-10(3)22)7-27-9(2)21/h6,14-17H,7H2,1-5H3,(H,19,20)/t14-,15+,16+,17+/m0/s1
InChIKeyMRLYJEFSKHXVCZ-YLFCFFPRSA-N
MW429.38 g/mol
LogP-1.06
Rot. Bonds8

About methyl (2R,3S)-3-acetamido-4-oxo-2-[(1S,2S)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate

methyl (2R,3S)-3-acetamido-4-oxo-2-[(1S,2S)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate (PubChem CID 101018603) has the molecular formula C18H23NO11 and a molecular weight of 429.38 g/mol. Its IUPAC name is methyl (2R,3S)-3-acetamido-4-oxo-2-[(1S,2S)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-acetamido-4-oxo-2-[(1S,2S)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate
PubChem CID101018603
Molecular FormulaC18H23NO11
Molecular Weight429.38 g/mol
Exact Mass429.13
IUPAC Namemethyl (2R,3S)-3-acetamido-4-oxo-2-[(1S,2S)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate
SMILESCOC(=O)C1=CC(=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C18H23NO11/c1-8(20)19-15-12(24)6-13(18(25)26-5)30-17(15)16(29-11(4)23)14(28-10(3)22)7-27-9(2)21/h6,14-17H,7H2,1-5H3,(H,19,20)/t14-,15+,16+,17+/m0/s1
InChIKeyMRLYJEFSKHXVCZ-YLFCFFPRSA-N
XLogP-1.06
TPSA160.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.38
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,4S)-3-acetamido-4-acetyloxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 139025420
methyl (2R,3R,4S)-4-acetamido-3-acetyloxy-2-[(2S)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 71750559
methyl (2R,3R,4S)-3-acetamido-4-acetyloxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 10254257
methyl (2R,3R,4S)-4-acetyloxy-3-amino-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 155011878
methyl (2R,3R,4S)-3-acetamido-4-(cyanoamino)-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 71315059
methyl 3-acetamido-4-azido-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 14802589
methyl (2R,3R,4S)-3-acetamido-4-(cyclopropylcarbamothioylamino)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 66573906
ethyl (2R,3R,4R)-3-acetamido-4-methyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 24828475
methyl (2R,3R,4R)-3-acetamido-4-(1,3-thiazol-2-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 142059320
methyl (2R,3R,4S)-4-acetyloxy-5-deuterio-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate
CID 102127678
methyl (2S,3R,4S)-3-acetamido-4-[2-[acetyl(methyl)amino]butanoylamino]-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 102450267
methyl (2R,3R,4S)-3-amino-4-azido-2-[(1S)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 118933949

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-acetamido-4-oxo-2-[(1S,2S)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate?
The IUPAC name of methyl (2R,3S)-3-acetamido-4-oxo-2-[(1S,2S)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate (CID 101018603) is methyl (2R,3S)-3-acetamido-4-oxo-2-[(1S,2S)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-acetamido-4-oxo-2-[(1S,2S)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-acetamido-4-oxo-2-[(1S,2S)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate is COC(=O)C1=CC(=O)[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,3S)-3-acetamido-4-oxo-2-[(1S,2S)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate?
The InChIKey is MRLYJEFSKHXVCZ-YLFCFFPRSA-N. The full InChI is InChI=1S/C18H23NO11/c1-8(20)19-15-12(24)6-13(18(25)26-5)30-17(15)16(29-11(4)23)14(28-10(3)22)7-27-9(2)21/h6,14-17H,7H2,1-5H3,(H,19,20)/t14-,15+,16+,17+/m0/s1.
What are the key properties of methyl (2R,3S)-3-acetamido-4-oxo-2-[(1S,2S)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate?
methyl (2R,3S)-3-acetamido-4-oxo-2-[(1S,2S)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate has a molecular weight of 429.38 g/mol, XLogP of -1.06, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-acetamido-4-oxo-2-[(1S,2S)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate is sourced from PubChem (CID 101018603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).