methyl 3-acetamido-6-phenylmethoxy-2-(1,2,3-triacetyloxypropyl)-2,3-dihydropyran-6-carboxylate

C25H31NO11 — CID 102527769

IUPACmethyl 3-acetamido-6-phenylmethoxy-2-(1,2,3-triacetyloxypropyl)-2,3-dihydropyran-6-carboxylate
SMILESCOC(=O)C1(OCc2ccccc2)C=CC(NC(C)=O)C(C(OC(C)=O)C(COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C25H31NO11/c1-15(27)26-20-11-12-25(24(31)32-5,34-13-19-9-7-6-8-10-19)37-22(20)23(36-18(4)30)21(35-17(3)29)14-33-16(2)28/h6-12,20-23H,13-14H2,1-5H3,(H,26,27)
InChIKeyIIDUUVIUPJONGN-UHFFFAOYSA-N
MW521.52 g/mol
LogP0.96
Rot. Bonds11

About methyl 3-acetamido-6-phenylmethoxy-2-(1,2,3-triacetyloxypropyl)-2,3-dihydropyran-6-carboxylate

methyl 3-acetamido-6-phenylmethoxy-2-(1,2,3-triacetyloxypropyl)-2,3-dihydropyran-6-carboxylate (PubChem CID 102527769) has the molecular formula C25H31NO11 and a molecular weight of 521.52 g/mol. Its IUPAC name is methyl 3-acetamido-6-phenylmethoxy-2-(1,2,3-triacetyloxypropyl)-2,3-dihydropyran-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetamido-6-phenylmethoxy-2-(1,2,3-triacetyloxypropyl)-2,3-dihydropyran-6-carboxylate
PubChem CID102527769
Molecular FormulaC25H31NO11
Molecular Weight521.52 g/mol
Exact Mass521.19
IUPAC Namemethyl 3-acetamido-6-phenylmethoxy-2-(1,2,3-triacetyloxypropyl)-2,3-dihydropyran-6-carboxylate
SMILESCOC(=O)C1(OCc2ccccc2)C=CC(NC(C)=O)C(C(OC(C)=O)C(COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C25H31NO11/c1-15(27)26-20-11-12-25(24(31)32-5,34-13-19-9-7-6-8-10-19)37-22(20)23(36-18(4)30)21(35-17(3)29)14-33-16(2)28/h6-12,20-23H,13-14H2,1-5H3,(H,26,27)
InChIKeyIIDUUVIUPJONGN-UHFFFAOYSA-N
XLogP0.96
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.52
LogP ≤ 50.96
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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Related Compounds

methyl (2R,4S,5R,6R)-4-acetyloxy-5-amino-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10579066
methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101370544
methyl (2R,3R,6S)-3-acetamido-6-(4-tert-butyl-1-hydroxycyclohexyl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate
CID 134950242
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(benzyldisulfanyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 132603620
benzyl 2,4,5-triacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 14332701
methyl (2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-ethylsulfanyl-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10985113
methyl (2R,4S,5R,6S)-5-acetamido-4-acetyloxy-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 124577919
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3S,4S,5R)-5-acetyloxy-6-fluoro-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 102299141
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,6S)-6-ethylsulfanyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydropyran-6-carboxylate
CID 71764309
methyl (2R,5S)-4-acetyloxy-5-(diacetylamino)-2-ethylsulfanyl-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 134972941
methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(1S,2R)-1-acetyloxy-1-[(2R,3R,4S,6S)-4,6-diacetyloxy-6-methoxycarbonyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-3-phenylmethoxypropan-2-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate
CID 10942165

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-6-phenylmethoxy-2-(1,2,3-triacetyloxypropyl)-2,3-dihydropyran-6-carboxylate?
The IUPAC name of methyl 3-acetamido-6-phenylmethoxy-2-(1,2,3-triacetyloxypropyl)-2,3-dihydropyran-6-carboxylate (CID 102527769) is methyl 3-acetamido-6-phenylmethoxy-2-(1,2,3-triacetyloxypropyl)-2,3-dihydropyran-6-carboxylate.
What is the SMILES notation for methyl 3-acetamido-6-phenylmethoxy-2-(1,2,3-triacetyloxypropyl)-2,3-dihydropyran-6-carboxylate?
The canonical SMILES for methyl 3-acetamido-6-phenylmethoxy-2-(1,2,3-triacetyloxypropyl)-2,3-dihydropyran-6-carboxylate is COC(=O)C1(OCc2ccccc2)C=CC(NC(C)=O)C(C(OC(C)=O)C(COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl 3-acetamido-6-phenylmethoxy-2-(1,2,3-triacetyloxypropyl)-2,3-dihydropyran-6-carboxylate?
The InChIKey is IIDUUVIUPJONGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO11/c1-15(27)26-20-11-12-25(24(31)32-5,34-13-19-9-7-6-8-10-19)37-22(20)23(36-18(4)30)21(35-17(3)29)14-33-16(2)28/h6-12,20-23H,13-14H2,1-5H3,(H,26,27).
What are the key properties of methyl 3-acetamido-6-phenylmethoxy-2-(1,2,3-triacetyloxypropyl)-2,3-dihydropyran-6-carboxylate?
methyl 3-acetamido-6-phenylmethoxy-2-(1,2,3-triacetyloxypropyl)-2,3-dihydropyran-6-carboxylate has a molecular weight of 521.52 g/mol, XLogP of 0.96, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-6-phenylmethoxy-2-(1,2,3-triacetyloxypropyl)-2,3-dihydropyran-6-carboxylate is sourced from PubChem (CID 102527769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).