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

C38H46O20 — CID 74932725

About 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

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 (PubChem CID 74932725) has the molecular formula C38H46O20 and a molecular weight of 822.77 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 74932725
• Molecular Formula: C38H46O20
• Molecular Weight: 822.77 g/mol
• Exact Mass: 822.26
• IUPAC Name: 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
• SMILES: COC(=O)C1=COC(OC2OC(COC(C)=O)C(OC(=O)C=Cc3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)C(OC(C)=O)C2OC(C)=O)C2C(C)C(=O)CC12
• InChI: InChI=1S/C38H46O20/c1-16-24(43)12-22-23(35(48)49-5)14-51-36(28(16)22)58-38-34(53-19(4)42)33(52-18(3)41)32(26(56-38)15-50-17(2)40)57-27(44)11-8-20-6-9-21(10-7-20)54-37-31(47)30(46)29(45)25(13-39)55-37/h6-11,14,16,22,25-26,28-34,36-39,45-47H,12-13,15H2,1-5H3
• InChIKey: QIMRNCCEKPPOBV-UHFFFAOYSA-N
• XLogP: -0.79
• TPSA: 275.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.77
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)C1=COC(OC2OC(COC(C)=O)C(OC(=O)C=Cc3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)C(OC(C)=O)C2OC(C)=O)C2C(C)C(=O)CC12.

What is the InChIKey of 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?

The InChIKey is QIMRNCCEKPPOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46O20/c1-16-24(43)12-22-23(35(48)49-5)14-51-36(28(16)22)58-38-34(53-19(4)42)33(52-18(3)41)32(26(56-38)15-50-17(2)40)57-27(44)11-8-20-6-9-21(10-7-20)54-37-31(47)30(46)29(45)25(13-39)55-37/h6-11,14,16,22,25-26,28-34,36-39,45-47H,12-13,15H2,1-5H3.

What are the key properties of 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?

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 has a molecular weight of 822.77 g/mol, XLogP of -0.79, 13 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 74932725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).