methyl (1S,4aS,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate

C25H32O15 — CID 11238486

IUPACmethyl (1S,4aS,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate
SMILESCOC(=O)C1=COC(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]2[C@H](C)OC(=O)C[C@H]12
InChIInChI=1S/C25H32O15/c1-10-19-15(7-18(30)35-10)16(23(31)32-6)8-34-24(19)40-25-22(38-14(5)29)21(37-13(4)28)20(36-12(3)27)17(39-25)9-33-11(2)26/h8,10,15,17,19-22,24-25H,7,9H2,1-6H3/t10-,15+,17+,19+,20+,21-,22+,24?,25-/m0/s1
InChIKeyUAHVKBKQLXMVPS-VAEWPYPBSA-N
MW572.52 g/mol
LogP0.07
Rot. Bonds8

About methyl (1S,4aS,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate

methyl (1S,4aS,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate (PubChem CID 11238486) has the molecular formula C25H32O15 and a molecular weight of 572.52 g/mol. Its IUPAC name is methyl (1S,4aS,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate
PubChem CID11238486
Molecular FormulaC25H32O15
Molecular Weight572.52 g/mol
Exact Mass572.17
IUPAC Namemethyl (1S,4aS,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate
SMILESCOC(=O)C1=COC(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]2[C@H](C)OC(=O)C[C@H]12
InChIInChI=1S/C25H32O15/c1-10-19-15(7-18(30)35-10)16(23(31)32-6)8-34-24(19)40-25-22(38-14(5)29)21(37-13(4)28)20(36-12(3)27)17(39-25)9-33-11(2)26/h8,10,15,17,19-22,24-25H,7,9H2,1-6H3/t10-,15+,17+,19+,20+,21-,22+,24?,25-/m0/s1
InChIKeyUAHVKBKQLXMVPS-VAEWPYPBSA-N
XLogP0.07
TPSA185.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.52
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl (1S,4aS,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate with MolForge

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Related Compounds

methyl (1S,4aR,6S,7R,7aS)-6-acetyloxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 11887227
methyl (1R,4aS,6S,7S,7aR)-6-acetyloxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 124767615
methyl (1S,2S,3S,7S,9S,11R)-11-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,10,12-trioxatricyclo[7.2.1.02,7]dodec-5-ene-6-carboxylate
CID 14191136
2-[(2S,3S,4S)-5-methoxycarbonyl-3-[(2S)-oxiran-2-yl]-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid
CID 10745933
methyl (2S,3S,4S)-3-[(2R)-oxiran-2-yl]-4-(2-oxoethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 10555106
methyl 1-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxy]oxan-2-yl]oxy-7-methyl-6-oxo-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 74932725
methyl (1S,4aS,6S,7R,7aS)-6-acetyloxy-7-methyl-1-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(chloromethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 101021464
methyl (2S,3S,4S)-4-(1,3-dioxolan-2-yl)-3-ethenyl-2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 98539590
methyl 4-hydroxy-1,4,5-trimethyl-3,7-dioxo-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,8,8a,12,12a-hexahydropyrano[3,4-g][1,5]dioxecine-9-carboxylate
CID 162955593
(1S,4aR,8R,8aS)-1-methyl-3-oxo-8-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylic acid
CID 95225021
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 12775671
(1R,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylic acid
CID 56931974

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate?
The IUPAC name of methyl (1S,4aS,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate (CID 11238486) is methyl (1S,4aS,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate.
What is the SMILES notation for methyl (1S,4aS,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate?
The canonical SMILES for methyl (1S,4aS,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate is COC(=O)C1=COC(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]2[C@H](C)OC(=O)C[C@H]12.
What is the InChIKey of methyl (1S,4aS,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate?
The InChIKey is UAHVKBKQLXMVPS-VAEWPYPBSA-N. The full InChI is InChI=1S/C25H32O15/c1-10-19-15(7-18(30)35-10)16(23(31)32-6)8-34-24(19)40-25-22(38-14(5)29)21(37-13(4)28)20(36-12(3)27)17(39-25)9-33-11(2)26/h8,10,15,17,19-22,24-25H,7,9H2,1-6H3/t10-,15+,17+,19+,20+,21-,22+,24?,25-/m0/s1.
What are the key properties of methyl (1S,4aS,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate?
methyl (1S,4aS,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate has a molecular weight of 572.52 g/mol, XLogP of 0.07, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate is sourced from PubChem (CID 11238486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).