methyl 4-[1,2-dihydroxy-3-[[6-methoxycarbonyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]propyl]-6-ethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-d][1,3]oxazole-6-carboxylate

C31H45NO18 — CID 91258865

IUPACmethyl 4-[1,2-dihydroxy-3-[[6-methoxycarbonyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]propyl]-6-ethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESCCC1(C(=O)OC)CC2OCNC2C(C(O)C(O)COC2(C(=O)OC)CC3OC(=O)CC3C(C(OC(C)=O)C(COC(C)=O)OC(C)=O)O2)O1
InChIInChI=1S/C31H45NO18/c1-7-30(28(39)41-5)9-20-23(32-13-44-20)27(49-30)24(38)18(36)11-45-31(29(40)42-6)10-19-17(8-22(37)48-19)25(50-31)26(47-16(4)35)21(46-15(3)34)12-43-14(2)33/h17-21,23-27,32,36,38H,7-13H2,1-6H3
InChIKeyLEXJGNCAXIBQMZ-UHFFFAOYSA-N
MW719.69 g/mol
LogP-1.83
Rot. Bonds14

About methyl 4-[1,2-dihydroxy-3-[[6-methoxycarbonyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]propyl]-6-ethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-d][1,3]oxazole-6-carboxylate

methyl 4-[1,2-dihydroxy-3-[[6-methoxycarbonyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]propyl]-6-ethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-d][1,3]oxazole-6-carboxylate (PubChem CID 91258865) has the molecular formula C31H45NO18 and a molecular weight of 719.69 g/mol. Its IUPAC name is methyl 4-[1,2-dihydroxy-3-[[6-methoxycarbonyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]propyl]-6-ethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-d][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1,2-dihydroxy-3-[[6-methoxycarbonyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]propyl]-6-ethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
PubChem CID91258865
Molecular FormulaC31H45NO18
Molecular Weight719.69 g/mol
Exact Mass719.26
IUPAC Namemethyl 4-[1,2-dihydroxy-3-[[6-methoxycarbonyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]propyl]-6-ethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESCCC1(C(=O)OC)CC2OCNC2C(C(O)C(O)COC2(C(=O)OC)CC3OC(=O)CC3C(C(OC(C)=O)C(COC(C)=O)OC(C)=O)O2)O1
InChIInChI=1S/C31H45NO18/c1-7-30(28(39)41-5)9-20-23(32-13-44-20)27(49-30)24(38)18(36)11-45-31(29(40)42-6)10-19-17(8-22(37)48-19)25(50-31)26(47-16(4)35)21(46-15(3)34)12-43-14(2)33/h17-21,23-27,32,36,38H,7-13H2,1-6H3
InChIKeyLEXJGNCAXIBQMZ-UHFFFAOYSA-N
XLogP-1.83
TPSA247.21 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.69
LogP ≤ 5-1.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze methyl 4-[1,2-dihydroxy-3-[[6-methoxycarbonyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]propyl]-6-ethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-d][1,3]oxazole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1,2-dihydroxy-3-[[6-methoxycarbonyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]propyl]-6-ethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
The IUPAC name of methyl 4-[1,2-dihydroxy-3-[[6-methoxycarbonyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]propyl]-6-ethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-d][1,3]oxazole-6-carboxylate (CID 91258865) is methyl 4-[1,2-dihydroxy-3-[[6-methoxycarbonyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]propyl]-6-ethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-d][1,3]oxazole-6-carboxylate.
What is the SMILES notation for methyl 4-[1,2-dihydroxy-3-[[6-methoxycarbonyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]propyl]-6-ethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
The canonical SMILES for methyl 4-[1,2-dihydroxy-3-[[6-methoxycarbonyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]propyl]-6-ethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-d][1,3]oxazole-6-carboxylate is CCC1(C(=O)OC)CC2OCNC2C(C(O)C(O)COC2(C(=O)OC)CC3OC(=O)CC3C(C(OC(C)=O)C(COC(C)=O)OC(C)=O)O2)O1.
What is the InChIKey of methyl 4-[1,2-dihydroxy-3-[[6-methoxycarbonyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]propyl]-6-ethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
The InChIKey is LEXJGNCAXIBQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45NO18/c1-7-30(28(39)41-5)9-20-23(32-13-44-20)27(49-30)24(38)18(36)11-45-31(29(40)42-6)10-19-17(8-22(37)48-19)25(50-31)26(47-16(4)35)21(46-15(3)34)12-43-14(2)33/h17-21,23-27,32,36,38H,7-13H2,1-6H3.
What are the key properties of methyl 4-[1,2-dihydroxy-3-[[6-methoxycarbonyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]propyl]-6-ethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
methyl 4-[1,2-dihydroxy-3-[[6-methoxycarbonyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]propyl]-6-ethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-d][1,3]oxazole-6-carboxylate has a molecular weight of 719.69 g/mol, XLogP of -1.83, 14 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1,2-dihydroxy-3-[[6-methoxycarbonyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]propyl]-6-ethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-d][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 91258865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).