1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4,6-dimethyloctanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

C35H48O14 — CID 75000763

IUPAC1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4,6-dimethyloctanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILESC=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)C(OC(=O)CCC(C)CC(C)CC)C2O)C(OC(C)=O)C(C)Cc1ccccc1
InChIInChI=1S/C35H48O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-12,19-20,22,26-29,38,45H,4,7,13-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)
InChIKeyQGBYFOLYEPZFML-UHFFFAOYSA-N
MW692.76 g/mol
LogP3.11
Rot. Bonds18

About 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4,6-dimethyloctanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4,6-dimethyloctanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (PubChem CID 75000763) has the molecular formula C35H48O14 and a molecular weight of 692.76 g/mol. Its IUPAC name is 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4,6-dimethyloctanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.

Molecular Properties

Compound Name1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4,6-dimethyloctanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
PubChem CID75000763
Molecular FormulaC35H48O14
Molecular Weight692.76 g/mol
Exact Mass692.30
IUPAC Name1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4,6-dimethyloctanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILESC=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)C(OC(=O)CCC(C)CC(C)CC)C2O)C(OC(C)=O)C(C)Cc1ccccc1
InChIInChI=1S/C35H48O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-12,19-20,22,26-29,38,45H,4,7,13-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)
InChIKeyQGBYFOLYEPZFML-UHFFFAOYSA-N
XLogP3.11
TPSA223.42 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.76
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4,6-dimethyloctanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The IUPAC name of 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4,6-dimethyloctanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (CID 75000763) is 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4,6-dimethyloctanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.
What is the SMILES notation for 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4,6-dimethyloctanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The canonical SMILES for 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4,6-dimethyloctanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)C(OC(=O)CCC(C)CC(C)CC)C2O)C(OC(C)=O)C(C)Cc1ccccc1.
What is the InChIKey of 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4,6-dimethyloctanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The InChIKey is QGBYFOLYEPZFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-12,19-20,22,26-29,38,45H,4,7,13-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44).
What are the key properties of 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4,6-dimethyloctanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4,6-dimethyloctanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid has a molecular weight of 692.76 g/mol, XLogP of 3.11, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4,6-dimethyloctanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is sourced from PubChem (CID 75000763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).