2-(6-carboxy-2,3-dimethyl-4-phenylmethoxyphenyl)-3,4-dimethyl-5-phenylmethoxybenzoic acid;3,4,5,18,19,20-hexahydroxy-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione;3,4,19,20-tetramethyl-5,18-bis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione

C86H82O22 — CID 159183285

IUPAC2-(6-carboxy-2,3-dimethyl-4-phenylmethoxyphenyl)-3,4-dimethyl-5-phenylmethoxybenzoic acid;3,4,5,18,19,20-hexahydroxy-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione;3,4,19,20-tetramethyl-5,18-bis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione
SMILESCc1c(OCc2ccccc2)cc(C(=O)O)c(-c2c(C(=O)O)cc(OCc3ccccc3)c(C)c2C)c1C.Cc1c(OCc2ccccc2)cc2c(c1C)-c1c(cc(OCc3ccccc3)c(C)c1C)C(=O)OCCCCOC2=O.O=C1OCCCCOC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
InChIInChI=1S/C36H36O6.C32H30O6.C18H16O10/c1-23-25(3)33-29(19-31(23)41-21-27-13-7-5-8-14-27)35(37)39-17-11-12-18-40-36(38)30-20-32(24(2)26(4)34(30)33)42-22-28-15-9-6-10-16-28;1-19-21(3)29(25(31(33)34)15-27(19)37-17-23-11-7-5-8-12-23)30-22(4)20(2)28(16-26(30)32(35)36)38-18-24-13-9-6-10-14-24;19-9-5-7-11(15(23)13(9)21)12-8(6-10(20)14(22)16(12)24)18(26)28-4-2-1-3-27-17(7)25/h5-10,13-16,19-20H,11-12,17-18,21-22H2,1-4H3;5-16H,17-18H2,1-4H3,(H,33,34)(H,35,36);5-6,19-24H,1-4H2
InChIKeyKNEBPYMCRBRXSH-UHFFFAOYSA-N
MW1467.58 g/mol
LogP16.69
Rot. Bonds15

About 2-(6-carboxy-2,3-dimethyl-4-phenylmethoxyphenyl)-3,4-dimethyl-5-phenylmethoxybenzoic acid;3,4,5,18,19,20-hexahydroxy-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione;3,4,19,20-tetramethyl-5,18-bis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione

2-(6-carboxy-2,3-dimethyl-4-phenylmethoxyphenyl)-3,4-dimethyl-5-phenylmethoxybenzoic acid;3,4,5,18,19,20-hexahydroxy-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione;3,4,19,20-tetramethyl-5,18-bis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione (PubChem CID 159183285) has the molecular formula C86H82O22 and a molecular weight of 1467.58 g/mol. Its IUPAC name is 2-(6-carboxy-2,3-dimethyl-4-phenylmethoxyphenyl)-3,4-dimethyl-5-phenylmethoxybenzoic acid;3,4,5,18,19,20-hexahydroxy-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione;3,4,19,20-tetramethyl-5,18-bis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione.

Molecular Properties

Compound Name2-(6-carboxy-2,3-dimethyl-4-phenylmethoxyphenyl)-3,4-dimethyl-5-phenylmethoxybenzoic acid;3,4,5,18,19,20-hexahydroxy-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione;3,4,19,20-tetramethyl-5,18-bis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione
PubChem CID159183285
Molecular FormulaC86H82O22
Molecular Weight1467.58 g/mol
Exact Mass1466.53
IUPAC Name2-(6-carboxy-2,3-dimethyl-4-phenylmethoxyphenyl)-3,4-dimethyl-5-phenylmethoxybenzoic acid;3,4,5,18,19,20-hexahydroxy-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione;3,4,19,20-tetramethyl-5,18-bis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione
SMILESCc1c(OCc2ccccc2)cc(C(=O)O)c(-c2c(C(=O)O)cc(OCc3ccccc3)c(C)c2C)c1C.Cc1c(OCc2ccccc2)cc2c(c1C)-c1c(cc(OCc3ccccc3)c(C)c1C)C(=O)OCCCCOC2=O.O=C1OCCCCOC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
InChIInChI=1S/C36H36O6.C32H30O6.C18H16O10/c1-23-25(3)33-29(19-31(23)41-21-27-13-7-5-8-14-27)35(37)39-17-11-12-18-40-36(38)30-20-32(24(2)26(4)34(30)33)42-22-28-15-9-6-10-16-28;1-19-21(3)29(25(31(33)34)15-27(19)37-17-23-11-7-5-8-12-23)30-22(4)20(2)28(16-26(30)32(35)36)38-18-24-13-9-6-10-14-24;19-9-5-7-11(15(23)13(9)21)12-8(6-10(20)14(22)16(12)24)18(26)28-4-2-1-3-27-17(7)25/h5-10,13-16,19-20H,11-12,17-18,21-22H2,1-4H3;5-16H,17-18H2,1-4H3,(H,33,34)(H,35,36);5-6,19-24H,1-4H2
InChIKeyKNEBPYMCRBRXSH-UHFFFAOYSA-N
XLogP16.69
TPSA338.10 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001467.58
LogP ≤ 516.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-(6-carboxy-2,3-dimethyl-4-phenylmethoxyphenyl)-3,4-dimethyl-5-phenylmethoxybenzoic acid;3,4,5,18,19,20-hexahydroxy-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione;3,4,19,20-tetramethyl-5,18-bis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione 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-hydroxy-5-methyl-6-phenylmethoxy-3H-2-benzofuran-1-one
CID 163961951
3-hydroxy-2-methyl-4,5-bis(phenylmethoxy)benzoic acid
CID 175815077
5,6-dimethyl-2-oxo-7-phenylmethoxychromene-3-carboxylic acid
CID 121297954
3,5-dihydroxy-2-phenylmethoxybenzoic acid
CID 118873136
3-fluoro-4-methyl-5-phenylmethoxybenzoic acid
CID 67217575
3-hydroxy-2-phenylmethoxybenzoic acid
CID 67658329
(11S,12S)-11,12-dimethoxy-3,4,5,18,19,20-hexakis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione
CID 56927572
3,5,17,19-tetrakis(methoxymethoxy)-4-(naphthalen-2-ylmethoxy)-18-phenylmethoxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione
CID 73058409
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
2-fluoro-5-methyl-4-phenylmethoxybenzoic acid
CID 163198021
5-fluoro-2-methoxy-4-phenylmethoxybenzoic acid
CID 16754043
(10R,13R)-3,5,21,23-tetrahydroxy-13-methoxy-4,11,12,22-tetrakis(phenylmethoxy)-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione
CID 149116127

Frequently Asked Questions

What is the IUPAC name of 2-(6-carboxy-2,3-dimethyl-4-phenylmethoxyphenyl)-3,4-dimethyl-5-phenylmethoxybenzoic acid;3,4,5,18,19,20-hexahydroxy-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione;3,4,19,20-tetramethyl-5,18-bis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione?
The IUPAC name of 2-(6-carboxy-2,3-dimethyl-4-phenylmethoxyphenyl)-3,4-dimethyl-5-phenylmethoxybenzoic acid;3,4,5,18,19,20-hexahydroxy-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione;3,4,19,20-tetramethyl-5,18-bis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione (CID 159183285) is 2-(6-carboxy-2,3-dimethyl-4-phenylmethoxyphenyl)-3,4-dimethyl-5-phenylmethoxybenzoic acid;3,4,5,18,19,20-hexahydroxy-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione;3,4,19,20-tetramethyl-5,18-bis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione.
What is the SMILES notation for 2-(6-carboxy-2,3-dimethyl-4-phenylmethoxyphenyl)-3,4-dimethyl-5-phenylmethoxybenzoic acid;3,4,5,18,19,20-hexahydroxy-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione;3,4,19,20-tetramethyl-5,18-bis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione?
The canonical SMILES for 2-(6-carboxy-2,3-dimethyl-4-phenylmethoxyphenyl)-3,4-dimethyl-5-phenylmethoxybenzoic acid;3,4,5,18,19,20-hexahydroxy-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione;3,4,19,20-tetramethyl-5,18-bis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione is Cc1c(OCc2ccccc2)cc(C(=O)O)c(-c2c(C(=O)O)cc(OCc3ccccc3)c(C)c2C)c1C.Cc1c(OCc2ccccc2)cc2c(c1C)-c1c(cc(OCc3ccccc3)c(C)c1C)C(=O)OCCCCOC2=O.O=C1OCCCCOC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O.
What is the InChIKey of 2-(6-carboxy-2,3-dimethyl-4-phenylmethoxyphenyl)-3,4-dimethyl-5-phenylmethoxybenzoic acid;3,4,5,18,19,20-hexahydroxy-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione;3,4,19,20-tetramethyl-5,18-bis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione?
The InChIKey is KNEBPYMCRBRXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36O6.C32H30O6.C18H16O10/c1-23-25(3)33-29(19-31(23)41-21-27-13-7-5-8-14-27)35(37)39-17-11-12-18-40-36(38)30-20-32(24(2)26(4)34(30)33)42-22-28-15-9-6-10-16-28;1-19-21(3)29(25(31(33)34)15-27(19)37-17-23-11-7-5-8-12-23)30-22(4)20(2)28(16-26(30)32(35)36)38-18-24-13-9-6-10-14-24;19-9-5-7-11(15(23)13(9)21)12-8(6-10(20)14(22)16(12)24)18(26)28-4-2-1-3-27-17(7)25/h5-10,13-16,19-20H,11-12,17-18,21-22H2,1-4H3;5-16H,17-18H2,1-4H3,(H,33,34)(H,35,36);5-6,19-24H,1-4H2.
What are the key properties of 2-(6-carboxy-2,3-dimethyl-4-phenylmethoxyphenyl)-3,4-dimethyl-5-phenylmethoxybenzoic acid;3,4,5,18,19,20-hexahydroxy-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione;3,4,19,20-tetramethyl-5,18-bis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione?
2-(6-carboxy-2,3-dimethyl-4-phenylmethoxyphenyl)-3,4-dimethyl-5-phenylmethoxybenzoic acid;3,4,5,18,19,20-hexahydroxy-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione;3,4,19,20-tetramethyl-5,18-bis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione has a molecular weight of 1467.58 g/mol, XLogP of 16.69, 15 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-carboxy-2,3-dimethyl-4-phenylmethoxyphenyl)-3,4-dimethyl-5-phenylmethoxybenzoic acid;3,4,5,18,19,20-hexahydroxy-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione;3,4,19,20-tetramethyl-5,18-bis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione is sourced from PubChem (CID 159183285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).