4-[6-[5,6-bis[(3,4-dicarboxybenzoyl)oxy]-2-methylhex-2-enoyl]oxy-2-(3,4-dicarboxybenzoyl)oxy-5-methyl-6-oxohex-4-enoxy]carbonylphthalic acid

C50H38O27 — CID 173388586

IUPAC4-[6-[5,6-bis[(3,4-dicarboxybenzoyl)oxy]-2-methylhex-2-enoyl]oxy-2-(3,4-dicarboxybenzoyl)oxy-5-methyl-6-oxohex-4-enoxy]carbonylphthalic acid
SMILESCC(=CCC(COC(=O)c1ccc(C(=O)O)c(C(=O)O)c1)OC(=O)c1ccc(C(=O)O)c(C(=O)O)c1)C(=O)OC(=O)C(C)=CCC(COC(=O)c1ccc(C(=O)O)c(C(=O)O)c1)OC(=O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C50H38O27/c1-21(3-9-27(75-49(71)25-7-13-31(39(55)56)35(17-25)43(63)64)19-73-47(69)23-5-11-29(37(51)52)33(15-23)41(59)60)45(67)77-46(68)22(2)4-10-28(76-50(72)26-8-14-32(40(57)58)36(18-26)44(65)66)20-74-48(70)24-6-12-30(38(53)54)34(16-24)42(61)62/h3-8,11-18,27-28H,9-10,19-20H2,1-2H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)
InChIKeyQKOYLJFQOLXCKE-UHFFFAOYSA-N
MW1070.83 g/mol
LogP4.48
Rot. Bonds24

About 4-[6-[5,6-bis[(3,4-dicarboxybenzoyl)oxy]-2-methylhex-2-enoyl]oxy-2-(3,4-dicarboxybenzoyl)oxy-5-methyl-6-oxohex-4-enoxy]carbonylphthalic acid

4-[6-[5,6-bis[(3,4-dicarboxybenzoyl)oxy]-2-methylhex-2-enoyl]oxy-2-(3,4-dicarboxybenzoyl)oxy-5-methyl-6-oxohex-4-enoxy]carbonylphthalic acid (PubChem CID 173388586) has the molecular formula C50H38O27 and a molecular weight of 1070.83 g/mol. Its IUPAC name is 4-[6-[5,6-bis[(3,4-dicarboxybenzoyl)oxy]-2-methylhex-2-enoyl]oxy-2-(3,4-dicarboxybenzoyl)oxy-5-methyl-6-oxohex-4-enoxy]carbonylphthalic acid.

Molecular Properties

Compound Name4-[6-[5,6-bis[(3,4-dicarboxybenzoyl)oxy]-2-methylhex-2-enoyl]oxy-2-(3,4-dicarboxybenzoyl)oxy-5-methyl-6-oxohex-4-enoxy]carbonylphthalic acid
PubChem CID173388586
Molecular FormulaC50H38O27
Molecular Weight1070.83 g/mol
Exact Mass1070.16
IUPAC Name4-[6-[5,6-bis[(3,4-dicarboxybenzoyl)oxy]-2-methylhex-2-enoyl]oxy-2-(3,4-dicarboxybenzoyl)oxy-5-methyl-6-oxohex-4-enoxy]carbonylphthalic acid
SMILESCC(=CCC(COC(=O)c1ccc(C(=O)O)c(C(=O)O)c1)OC(=O)c1ccc(C(=O)O)c(C(=O)O)c1)C(=O)OC(=O)C(C)=CCC(COC(=O)c1ccc(C(=O)O)c(C(=O)O)c1)OC(=O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C50H38O27/c1-21(3-9-27(75-49(71)25-7-13-31(39(55)56)35(17-25)43(63)64)19-73-47(69)23-5-11-29(37(51)52)33(15-23)41(59)60)45(67)77-46(68)22(2)4-10-28(76-50(72)26-8-14-32(40(57)58)36(18-26)44(65)66)20-74-48(70)24-6-12-30(38(53)54)34(16-24)42(61)62/h3-8,11-18,27-28H,9-10,19-20H2,1-2H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)
InChIKeyQKOYLJFQOLXCKE-UHFFFAOYSA-N
XLogP4.48
TPSA446.97 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001070.83
LogP ≤ 54.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[6-[5,6-bis[(3,4-dicarboxybenzoyl)oxy]-2-methylhex-2-enoyl]oxy-2-(3,4-dicarboxybenzoyl)oxy-5-methyl-6-oxohex-4-enoxy]carbonylphthalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-(3-carboxy-4-methylbenzoyl)oxy-3-(3,4-diformyloxybenzoyl)oxypropan-2-yl]oxycarbonylphthalic acid
CID 118199761
2-[2-(2,5-dicarboxybenzoyl)oxypropoxycarbonyl]terephthalic acid
CID 123861760
4-[1-[6-[2-(3,4-dicarboxybenzoyl)oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propoxy]-5,5-dimethyl-3-methylideneheptan-2-yl]oxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonylphthalic acid
CID 144537692
ethane;4-methoxycarbonylphthalic acid
CID 143938031
4-decoxycarbonylphthalic acid
CID 22757980
benzene-1,2,4-tricarboxylic acid;bis(2-ethylhexyl) benzene-1,4-dicarboxylate
CID 174956953
4-(4-carboxy-3-propan-2-yloxycarbonylbenzoyl)-2-propan-2-yloxycarbonylbenzoic acid
CID 54551739
2,3-bis[(4-tert-butylbenzoyl)oxy]propyl 4-tert-butylbenzoate
CID 21302043
4-ethoxycarbonyl-2-hydroxybenzoic acid
CID 51063880
2,3-bis[(4-carbonochloridoylbenzoyl)oxy]propyl 4-carbonochloridoylbenzoate
CID 102069502
[3-acetyloxy-2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 22949761
4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxycarbonyl]phthalic acid
CID 122576955

Frequently Asked Questions

What is the IUPAC name of 4-[6-[5,6-bis[(3,4-dicarboxybenzoyl)oxy]-2-methylhex-2-enoyl]oxy-2-(3,4-dicarboxybenzoyl)oxy-5-methyl-6-oxohex-4-enoxy]carbonylphthalic acid?
The IUPAC name of 4-[6-[5,6-bis[(3,4-dicarboxybenzoyl)oxy]-2-methylhex-2-enoyl]oxy-2-(3,4-dicarboxybenzoyl)oxy-5-methyl-6-oxohex-4-enoxy]carbonylphthalic acid (CID 173388586) is 4-[6-[5,6-bis[(3,4-dicarboxybenzoyl)oxy]-2-methylhex-2-enoyl]oxy-2-(3,4-dicarboxybenzoyl)oxy-5-methyl-6-oxohex-4-enoxy]carbonylphthalic acid.
What is the SMILES notation for 4-[6-[5,6-bis[(3,4-dicarboxybenzoyl)oxy]-2-methylhex-2-enoyl]oxy-2-(3,4-dicarboxybenzoyl)oxy-5-methyl-6-oxohex-4-enoxy]carbonylphthalic acid?
The canonical SMILES for 4-[6-[5,6-bis[(3,4-dicarboxybenzoyl)oxy]-2-methylhex-2-enoyl]oxy-2-(3,4-dicarboxybenzoyl)oxy-5-methyl-6-oxohex-4-enoxy]carbonylphthalic acid is CC(=CCC(COC(=O)c1ccc(C(=O)O)c(C(=O)O)c1)OC(=O)c1ccc(C(=O)O)c(C(=O)O)c1)C(=O)OC(=O)C(C)=CCC(COC(=O)c1ccc(C(=O)O)c(C(=O)O)c1)OC(=O)c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-[6-[5,6-bis[(3,4-dicarboxybenzoyl)oxy]-2-methylhex-2-enoyl]oxy-2-(3,4-dicarboxybenzoyl)oxy-5-methyl-6-oxohex-4-enoxy]carbonylphthalic acid?
The InChIKey is QKOYLJFQOLXCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38O27/c1-21(3-9-27(75-49(71)25-7-13-31(39(55)56)35(17-25)43(63)64)19-73-47(69)23-5-11-29(37(51)52)33(15-23)41(59)60)45(67)77-46(68)22(2)4-10-28(76-50(72)26-8-14-32(40(57)58)36(18-26)44(65)66)20-74-48(70)24-6-12-30(38(53)54)34(16-24)42(61)62/h3-8,11-18,27-28H,9-10,19-20H2,1-2H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66).
What are the key properties of 4-[6-[5,6-bis[(3,4-dicarboxybenzoyl)oxy]-2-methylhex-2-enoyl]oxy-2-(3,4-dicarboxybenzoyl)oxy-5-methyl-6-oxohex-4-enoxy]carbonylphthalic acid?
4-[6-[5,6-bis[(3,4-dicarboxybenzoyl)oxy]-2-methylhex-2-enoyl]oxy-2-(3,4-dicarboxybenzoyl)oxy-5-methyl-6-oxohex-4-enoxy]carbonylphthalic acid has a molecular weight of 1070.83 g/mol, XLogP of 4.48, 24 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[5,6-bis[(3,4-dicarboxybenzoyl)oxy]-2-methylhex-2-enoyl]oxy-2-(3,4-dicarboxybenzoyl)oxy-5-methyl-6-oxohex-4-enoxy]carbonylphthalic acid is sourced from PubChem (CID 173388586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).