2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid

C32H30O13 — CID 162891820

IUPAC2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
SMILESO=C(C=Cc1ccc(O)c(O)c1)OC1C(Cc2ccccc2)C(O)(C(=O)O)CC(O)C1(O)OC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C32H30O13/c33-22-10-6-19(15-24(22)35)8-12-27(38)44-29-21(14-18-4-2-1-3-5-18)31(42,30(40)41)17-26(37)32(29,43)45-28(39)13-9-20-7-11-23(34)25(36)16-20/h1-13,15-16,21,26,29,33-37,42-43H,14,17H2,(H,40,41)
InChIKeyMXVSFVRBRFDEQZ-UHFFFAOYSA-N
MW622.58 g/mol
LogP1.82
Rot. Bonds9

About 2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid

2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid (PubChem CID 162891820) has the molecular formula C32H30O13 and a molecular weight of 622.58 g/mol. Its IUPAC name is 2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
PubChem CID162891820
Molecular FormulaC32H30O13
Molecular Weight622.58 g/mol
Exact Mass622.17
IUPAC Name2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
SMILESO=C(C=Cc1ccc(O)c(O)c1)OC1C(Cc2ccccc2)C(O)(C(=O)O)CC(O)C1(O)OC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C32H30O13/c33-22-10-6-19(15-24(22)35)8-12-27(38)44-29-21(14-18-4-2-1-3-5-18)31(42,30(40)41)17-26(37)32(29,43)45-28(39)13-9-20-7-11-23(34)25(36)16-20/h1-13,15-16,21,26,29,33-37,42-43H,14,17H2,(H,40,41)
InChIKeyMXVSFVRBRFDEQZ-UHFFFAOYSA-N
XLogP1.82
TPSA231.51 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.58
LogP ≤ 51.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,3R,4S,5R)-2-benzyl-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 162891822
(1R,2S,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2-[(3-ethylphenyl)methyl]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 162906321
2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxy-4-[hydroxy(methylamino)methyl]cyclohexane-1-carboxylic acid
CID 163102410
4a,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[(3-ethylphenyl)methyl]-7-hydroxy-4-(methylamino)-3,4,5,6,8,8a-hexahydro-2H-chromene-7-carboxylic acid
CID 163100522
4a,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[(3-ethylphenyl)methyl]-4,7-dihydroxy-4-(methylamino)-2,3,5,6,8,8a-hexahydrochromene-7-carboxylic acid
CID 162829847
trans-(3S,5S)-1,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid
CID 132988885
(1R,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)-3-oxopropanoyl]oxy-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 163177039
trans-(3R,5R)-1,3,5-tris[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxycyclohexane-1-carboxylic acid
CID 131636627
(1S,3R,4R,5R,6R,7S,8S)-5,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-[(3-ethylphenyl)methyl]-3,7-dihydroxy-7-(methylamino)-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-3-carboxylic acid
CID 163038901
trans-(3S,5S)-3,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexane-1-carboxylic acid
CID 162954739
1-[3-(2,3-dihydroxyphenyl)prop-2-enoyloxy]-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid
CID 163071039
1,3,4,5-tetrakis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid
CID 6124435

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid (CID 162891820) is 2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid is O=C(C=Cc1ccc(O)c(O)c1)OC1C(Cc2ccccc2)C(O)(C(=O)O)CC(O)C1(O)OC(=O)C=Cc1ccc(O)c(O)c1.
What is the InChIKey of 2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid?
The InChIKey is MXVSFVRBRFDEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O13/c33-22-10-6-19(15-24(22)35)8-12-27(38)44-29-21(14-18-4-2-1-3-5-18)31(42,30(40)41)17-26(37)32(29,43)45-28(39)13-9-20-7-11-23(34)25(36)16-20/h1-13,15-16,21,26,29,33-37,42-43H,14,17H2,(H,40,41).
What are the key properties of 2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid?
2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid has a molecular weight of 622.58 g/mol, XLogP of 1.82, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 162891820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).