(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

C34H34O13 — CID 162906321

IUPAC(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
SMILESCCc1cccc(C[C@H]2[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@](O)(OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O)C[C@]2(O)C(=O)O)c1
InChIInChI=1S/C34H34O13/c1-2-19-4-3-5-22(14-19)15-23-31(46-29(40)12-8-20-6-10-24(35)26(37)16-20)34(45,28(39)18-33(23,44)32(42)43)47-30(41)13-9-21-7-11-25(36)27(38)17-21/h3-14,16-17,23,28,31,35-39,44-45H,2,15,18H2,1H3,(H,42,43)/b12-8+,13-9+/t23-,28+,31+,33+,34-/m0/s1
InChIKeyABDUMHHBCXQEFO-UOZNLXJRSA-N
MW650.63 g/mol
LogP2.38
Rot. Bonds10

About (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

(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 (PubChem CID 162906321) has the molecular formula C34H34O13 and a molecular weight of 650.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162906321
Molecular FormulaC34H34O13
Molecular Weight650.63 g/mol
Exact Mass650.20
IUPAC Name(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
SMILESCCc1cccc(C[C@H]2[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@](O)(OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O)C[C@]2(O)C(=O)O)c1
InChIInChI=1S/C34H34O13/c1-2-19-4-3-5-22(14-19)15-23-31(46-29(40)12-8-20-6-10-24(35)26(37)16-20)34(45,28(39)18-33(23,44)32(42)43)47-30(41)13-9-21-7-11-25(36)27(38)17-21/h3-14,16-17,23,28,31,35-39,44-45H,2,15,18H2,1H3,(H,42,43)/b12-8+,13-9+/t23-,28+,31+,33+,34-/m0/s1
InChIKeyABDUMHHBCXQEFO-UOZNLXJRSA-N
XLogP2.38
TPSA231.51 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.63
LogP ≤ 52.38
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'}

Analyze (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 with MolForge

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Related Compounds

2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 162891820
(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
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
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
(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)-1,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid
CID 132988885
1-[3-(2,3-dihydroxyphenyl)prop-2-enoyloxy]-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid
CID 163071039
(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
(1S,3R,4S,5S)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 56845506
(1S,3R,4S,5R)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 170924502
(1S,3R,4S,5S)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 162950206

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cccc(C[C@H]2[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@](O)(OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O)C[C@]2(O)C(=O)O)c1.
What is the InChIKey of (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?
The InChIKey is ABDUMHHBCXQEFO-UOZNLXJRSA-N. The full InChI is InChI=1S/C34H34O13/c1-2-19-4-3-5-22(14-19)15-23-31(46-29(40)12-8-20-6-10-24(35)26(37)16-20)34(45,28(39)18-33(23,44)32(42)43)47-30(41)13-9-21-7-11-25(36)27(38)17-21/h3-14,16-17,23,28,31,35-39,44-45H,2,15,18H2,1H3,(H,42,43)/b12-8+,13-9+/t23-,28+,31+,33+,34-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 650.63 g/mol, XLogP of 2.38, 10 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162906321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).