1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E)-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]cyclohex-3-en-1-yl] butanedioate

C74H106O30 — CID 161401427

About 1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E)-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]cyclohex-3-en-1-yl] butanedioate

1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E)-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]cyclohex-3-en-1-yl] butanedioate (PubChem CID 161401427) has the molecular formula C74H106O30 and a molecular weight of 1475.63 g/mol. Its IUPAC name is 1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E)-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]cyclohex-3-en-1-yl] butanedioate.

Molecular Properties

• Compound Name: 1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E)-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]cyclohex-3-en-1-yl] butanedioate
• PubChem CID: 161401427
• Molecular Formula: C74H106O30
• Molecular Weight: 1475.63 g/mol
• Exact Mass: 1474.68
• IUPAC Name: 1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E)-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]cyclohex-3-en-1-yl] butanedioate
• SMILES: C/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(=O)OCC2OC(O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)CC1(C)C.CC(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(=O)OCC2OC(O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)CC1(C)C
• InChI: InChI=1S/C41H58O15.C33H48O15/c1-22(2)11-8-9-12-23(3)13-10-14-24(4)15-16-26-25(5)32(45)27(19-41(26,6)7)53-31(44)18-17-30(43)52-21-29-38(35(48)36(49)39(51)54-29)56-40-37(50)34(47)33(46)28(20-42)55-40;1-6-7-8-16(2)9-10-18-17(3)24(37)19(13-33(18,4)5)45-23(36)12-11-22(35)44-15-21-30(27(40)28(41)31(43)46-21)48-32-29(42)26(39)25(38)20(14-34)47-32/h8-16,27-29,33-40,42,46-51H,17-21H2,1-7H3;6-10,19-21,25-32,34,38-43H,11-15H2,1-5H3/b9-8+,13-10+,16-15+,23-12+,24-14+;7-6+,10-9+,16-8+
• InChIKey: VUHCKWCBRDEFLB-WZMAGHEQSA-N
• XLogP: 0.93
• TPSA: 477.94 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 30
• Rotatable Bonds: 27
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1475.63
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E)-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]cyclohex-3-en-1-yl] butanedioate?

The IUPAC name of 1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E)-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]cyclohex-3-en-1-yl] butanedioate (CID 161401427) is 1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E)-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]cyclohex-3-en-1-yl] butanedioate.

What is the SMILES notation for 1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E)-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]cyclohex-3-en-1-yl] butanedioate?

The canonical SMILES for 1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E)-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]cyclohex-3-en-1-yl] butanedioate is C/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(=O)OCC2OC(O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)CC1(C)C.CC(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(=O)OCC2OC(O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)CC1(C)C.

What is the InChIKey of 1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E)-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]cyclohex-3-en-1-yl] butanedioate?

The InChIKey is VUHCKWCBRDEFLB-WZMAGHEQSA-N. The full InChI is InChI=1S/C41H58O15.C33H48O15/c1-22(2)11-8-9-12-23(3)13-10-14-24(4)15-16-26-25(5)32(45)27(19-41(26,6)7)53-31(44)18-17-30(43)52-21-29-38(35(48)36(49)39(51)54-29)56-40-37(50)34(47)33(46)28(20-42)55-40;1-6-7-8-16(2)9-10-18-17(3)24(37)19(13-33(18,4)5)45-23(36)12-11-22(35)44-15-21-30(27(40)28(41)31(43)46-21)48-32-29(42)26(39)25(38)20(14-34)47-32/h8-16,27-29,33-40,42,46-51H,17-21H2,1-7H3;6-10,19-21,25-32,34,38-43H,11-15H2,1-5H3/b9-8+,13-10+,16-15+,23-12+,24-14+;7-6+,10-9+,16-8+.

What are the key properties of 1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E)-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]cyclohex-3-en-1-yl] butanedioate?

1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E)-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]cyclohex-3-en-1-yl] butanedioate has a molecular weight of 1475.63 g/mol, XLogP of 0.93, 27 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylhepta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;1-O-[[4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl] 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E)-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]cyclohex-3-en-1-yl] butanedioate is sourced from PubChem (CID 161401427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).