6-[1-[4-[[3-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]-5-[[4-[2-[6-(1-hydroxyethenyl)cyclohex-3-ene-1-carbonyl]oxy-3-prop-2-enoyloxypropoxy]-3-methylphenyl]methyl]-4-methylphenyl]methyl]-2-methylphenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid

C66H74O20 — CID 89488679

IUPAC6-[1-[4-[[3-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]-5-[[4-[2-[6-(1-hydroxyethenyl)cyclohex-3-ene-1-carbonyl]oxy-3-prop-2-enoyloxypropoxy]-3-methylphenyl]methyl]-4-methylphenyl]methyl]-2-methylphenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESC=CC(=O)OCC(COc1ccc(Cc2cc(Cc3ccc(OCC(COC(=O)C=C)OC(=O)C4CC=CCC4C(=O)O)c(C)c3)cc(OCC(COC(=O)C=C)OC(=O)C3CC=CCC3C(=O)O)c2C)cc1C)OC(=O)C1CC=CCC1C(=C)O
InChIInChI=1S/C66H74O20/c1-8-59(68)81-36-47(84-64(75)53-20-14-11-17-50(53)42(7)67)33-79-57-26-24-44(28-40(57)5)30-46-31-45(32-58(41(46)6)80-35-49(38-83-61(70)10-3)86-66(77)55-22-16-13-19-52(55)63(73)74)29-43-23-25-56(39(4)27-43)78-34-48(37-82-60(69)9-2)85-65(76)54-21-15-12-18-51(54)62(71)72/h8-16,23-28,31-32,47-55,67H,1-3,7,17-22,29-30,33-38H2,4-6H3,(H,71,72)(H,73,74)
InChIKeySYDBDLPQZHZNCT-UHFFFAOYSA-N
MW1187.30 g/mol
LogP8.84
Rot. Bonds31

About 6-[1-[4-[[3-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]-5-[[4-[2-[6-(1-hydroxyethenyl)cyclohex-3-ene-1-carbonyl]oxy-3-prop-2-enoyloxypropoxy]-3-methylphenyl]methyl]-4-methylphenyl]methyl]-2-methylphenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid

6-[1-[4-[[3-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]-5-[[4-[2-[6-(1-hydroxyethenyl)cyclohex-3-ene-1-carbonyl]oxy-3-prop-2-enoyloxypropoxy]-3-methylphenyl]methyl]-4-methylphenyl]methyl]-2-methylphenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid (PubChem CID 89488679) has the molecular formula C66H74O20 and a molecular weight of 1187.30 g/mol. Its IUPAC name is 6-[1-[4-[[3-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]-5-[[4-[2-[6-(1-hydroxyethenyl)cyclohex-3-ene-1-carbonyl]oxy-3-prop-2-enoyloxypropoxy]-3-methylphenyl]methyl]-4-methylphenyl]methyl]-2-methylphenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[1-[4-[[3-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]-5-[[4-[2-[6-(1-hydroxyethenyl)cyclohex-3-ene-1-carbonyl]oxy-3-prop-2-enoyloxypropoxy]-3-methylphenyl]methyl]-4-methylphenyl]methyl]-2-methylphenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid
PubChem CID89488679
Molecular FormulaC66H74O20
Molecular Weight1187.30 g/mol
Exact Mass1186.48
IUPAC Name6-[1-[4-[[3-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]-5-[[4-[2-[6-(1-hydroxyethenyl)cyclohex-3-ene-1-carbonyl]oxy-3-prop-2-enoyloxypropoxy]-3-methylphenyl]methyl]-4-methylphenyl]methyl]-2-methylphenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESC=CC(=O)OCC(COc1ccc(Cc2cc(Cc3ccc(OCC(COC(=O)C=C)OC(=O)C4CC=CCC4C(=O)O)c(C)c3)cc(OCC(COC(=O)C=C)OC(=O)C3CC=CCC3C(=O)O)c2C)cc1C)OC(=O)C1CC=CCC1C(=C)O
InChIInChI=1S/C66H74O20/c1-8-59(68)81-36-47(84-64(75)53-20-14-11-17-50(53)42(7)67)33-79-57-26-24-44(28-40(57)5)30-46-31-45(32-58(41(46)6)80-35-49(38-83-61(70)10-3)86-66(77)55-22-16-13-19-52(55)63(73)74)29-43-23-25-56(39(4)27-43)78-34-48(37-82-60(69)9-2)85-65(76)54-21-15-12-18-51(54)62(71)72/h8-16,23-28,31-32,47-55,67H,1-3,7,17-22,29-30,33-38H2,4-6H3,(H,71,72)(H,73,74)
InChIKeySYDBDLPQZHZNCT-UHFFFAOYSA-N
XLogP8.84
TPSA280.32 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.30
LogP ≤ 58.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[1-[4-[[3-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]-5-[[4-[2-[6-(1-hydroxyethenyl)cyclohex-3-ene-1-carbonyl]oxy-3-prop-2-enoyloxypropoxy]-3-methylphenyl]methyl]-4-methylphenyl]methyl]-2-methylphenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-[[3-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]-5-[[4-[2-[6-(1-hydroxyethenyl)cyclohex-3-ene-1-carbonyl]oxy-3-prop-2-enoyloxypropoxy]-3-methylphenyl]methyl]-4-methylphenyl]methyl]-2-methylphenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[1-[4-[[3-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]-5-[[4-[2-[6-(1-hydroxyethenyl)cyclohex-3-ene-1-carbonyl]oxy-3-prop-2-enoyloxypropoxy]-3-methylphenyl]methyl]-4-methylphenyl]methyl]-2-methylphenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid (CID 89488679) is 6-[1-[4-[[3-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]-5-[[4-[2-[6-(1-hydroxyethenyl)cyclohex-3-ene-1-carbonyl]oxy-3-prop-2-enoyloxypropoxy]-3-methylphenyl]methyl]-4-methylphenyl]methyl]-2-methylphenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[1-[4-[[3-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]-5-[[4-[2-[6-(1-hydroxyethenyl)cyclohex-3-ene-1-carbonyl]oxy-3-prop-2-enoyloxypropoxy]-3-methylphenyl]methyl]-4-methylphenyl]methyl]-2-methylphenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[1-[4-[[3-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]-5-[[4-[2-[6-(1-hydroxyethenyl)cyclohex-3-ene-1-carbonyl]oxy-3-prop-2-enoyloxypropoxy]-3-methylphenyl]methyl]-4-methylphenyl]methyl]-2-methylphenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid is C=CC(=O)OCC(COc1ccc(Cc2cc(Cc3ccc(OCC(COC(=O)C=C)OC(=O)C4CC=CCC4C(=O)O)c(C)c3)cc(OCC(COC(=O)C=C)OC(=O)C3CC=CCC3C(=O)O)c2C)cc1C)OC(=O)C1CC=CCC1C(=C)O.
What is the InChIKey of 6-[1-[4-[[3-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]-5-[[4-[2-[6-(1-hydroxyethenyl)cyclohex-3-ene-1-carbonyl]oxy-3-prop-2-enoyloxypropoxy]-3-methylphenyl]methyl]-4-methylphenyl]methyl]-2-methylphenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is SYDBDLPQZHZNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H74O20/c1-8-59(68)81-36-47(84-64(75)53-20-14-11-17-50(53)42(7)67)33-79-57-26-24-44(28-40(57)5)30-46-31-45(32-58(41(46)6)80-35-49(38-83-61(70)10-3)86-66(77)55-22-16-13-19-52(55)63(73)74)29-43-23-25-56(39(4)27-43)78-34-48(37-82-60(69)9-2)85-65(76)54-21-15-12-18-51(54)62(71)72/h8-16,23-28,31-32,47-55,67H,1-3,7,17-22,29-30,33-38H2,4-6H3,(H,71,72)(H,73,74).
What are the key properties of 6-[1-[4-[[3-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]-5-[[4-[2-[6-(1-hydroxyethenyl)cyclohex-3-ene-1-carbonyl]oxy-3-prop-2-enoyloxypropoxy]-3-methylphenyl]methyl]-4-methylphenyl]methyl]-2-methylphenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid?
6-[1-[4-[[3-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]-5-[[4-[2-[6-(1-hydroxyethenyl)cyclohex-3-ene-1-carbonyl]oxy-3-prop-2-enoyloxypropoxy]-3-methylphenyl]methyl]-4-methylphenyl]methyl]-2-methylphenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 1187.30 g/mol, XLogP of 8.84, 31 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[4-[[3-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]-5-[[4-[2-[6-(1-hydroxyethenyl)cyclohex-3-ene-1-carbonyl]oxy-3-prop-2-enoyloxypropoxy]-3-methylphenyl]methyl]-4-methylphenyl]methyl]-2-methylphenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 89488679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).