1-(4-acetyloxy-7-ethenyl-5-methyldeca-7,9-dienyl)-6-(6,10-dimethyltetradeca-4,10,12-trienoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

C40H56O14 — CID 123857934

IUPAC1-(4-acetyloxy-7-ethenyl-5-methyldeca-7,9-dienyl)-6-(6,10-dimethyltetradeca-4,10,12-trienoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILESC=CC=C(C=C)CC(C)C(CCCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)C(OC(=O)CCC=CC(C)CCCC(C)=CC=CC)C2O)OC(C)=O
InChIInChI=1S/C40H56O14/c1-8-11-17-25(4)19-14-20-26(5)18-12-13-22-31(42)52-33-32(43)38(23-15-21-30(51-28(7)41)27(6)24-29(10-3)16-9-2)53-34(35(44)45)39(50,36(46)47)40(33,54-38)37(48)49/h8-12,16-18,26-27,30,32-34,43,50H,2-3,13-15,19-24H2,1,4-7H3,(H,44,45)(H,46,47)(H,48,49)
InChIKeyBJERAFHKNUDNCT-UHFFFAOYSA-N
MW760.87 g/mol
LogP5.20
Rot. Bonds23

About 1-(4-acetyloxy-7-ethenyl-5-methyldeca-7,9-dienyl)-6-(6,10-dimethyltetradeca-4,10,12-trienoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

1-(4-acetyloxy-7-ethenyl-5-methyldeca-7,9-dienyl)-6-(6,10-dimethyltetradeca-4,10,12-trienoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (PubChem CID 123857934) has the molecular formula C40H56O14 and a molecular weight of 760.87 g/mol. Its IUPAC name is 1-(4-acetyloxy-7-ethenyl-5-methyldeca-7,9-dienyl)-6-(6,10-dimethyltetradeca-4,10,12-trienoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.

Molecular Properties

Compound Name1-(4-acetyloxy-7-ethenyl-5-methyldeca-7,9-dienyl)-6-(6,10-dimethyltetradeca-4,10,12-trienoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
PubChem CID123857934
Molecular FormulaC40H56O14
Molecular Weight760.87 g/mol
Exact Mass760.37
IUPAC Name1-(4-acetyloxy-7-ethenyl-5-methyldeca-7,9-dienyl)-6-(6,10-dimethyltetradeca-4,10,12-trienoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILESC=CC=C(C=C)CC(C)C(CCCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)C(OC(=O)CCC=CC(C)CCCC(C)=CC=CC)C2O)OC(C)=O
InChIInChI=1S/C40H56O14/c1-8-11-17-25(4)19-14-20-26(5)18-12-13-22-31(42)52-33-32(43)38(23-15-21-30(51-28(7)41)27(6)24-29(10-3)16-9-2)53-34(35(44)45)39(50,36(46)47)40(33,54-38)37(48)49/h8-12,16-18,26-27,30,32-34,43,50H,2-3,13-15,19-24H2,1,4-7H3,(H,44,45)(H,46,47)(H,48,49)
InChIKeyBJERAFHKNUDNCT-UHFFFAOYSA-N
XLogP5.20
TPSA223.42 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.87
LogP ≤ 55.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyloxy-7-ethenyl-5-methyldeca-7,9-dienyl)-6-(6,10-dimethyltetradeca-4,10,12-trienoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The IUPAC name of 1-(4-acetyloxy-7-ethenyl-5-methyldeca-7,9-dienyl)-6-(6,10-dimethyltetradeca-4,10,12-trienoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (CID 123857934) is 1-(4-acetyloxy-7-ethenyl-5-methyldeca-7,9-dienyl)-6-(6,10-dimethyltetradeca-4,10,12-trienoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.
What is the SMILES notation for 1-(4-acetyloxy-7-ethenyl-5-methyldeca-7,9-dienyl)-6-(6,10-dimethyltetradeca-4,10,12-trienoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The canonical SMILES for 1-(4-acetyloxy-7-ethenyl-5-methyldeca-7,9-dienyl)-6-(6,10-dimethyltetradeca-4,10,12-trienoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is C=CC=C(C=C)CC(C)C(CCCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)C(OC(=O)CCC=CC(C)CCCC(C)=CC=CC)C2O)OC(C)=O.
What is the InChIKey of 1-(4-acetyloxy-7-ethenyl-5-methyldeca-7,9-dienyl)-6-(6,10-dimethyltetradeca-4,10,12-trienoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The InChIKey is BJERAFHKNUDNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56O14/c1-8-11-17-25(4)19-14-20-26(5)18-12-13-22-31(42)52-33-32(43)38(23-15-21-30(51-28(7)41)27(6)24-29(10-3)16-9-2)53-34(35(44)45)39(50,36(46)47)40(33,54-38)37(48)49/h8-12,16-18,26-27,30,32-34,43,50H,2-3,13-15,19-24H2,1,4-7H3,(H,44,45)(H,46,47)(H,48,49).
What are the key properties of 1-(4-acetyloxy-7-ethenyl-5-methyldeca-7,9-dienyl)-6-(6,10-dimethyltetradeca-4,10,12-trienoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
1-(4-acetyloxy-7-ethenyl-5-methyldeca-7,9-dienyl)-6-(6,10-dimethyltetradeca-4,10,12-trienoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid has a molecular weight of 760.87 g/mol, XLogP of 5.20, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyloxy-7-ethenyl-5-methyldeca-7,9-dienyl)-6-(6,10-dimethyltetradeca-4,10,12-trienoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is sourced from PubChem (CID 123857934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).