3,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-1-(2-methylpropanoyloxy)cyclohexane-1-carboxylic acid

C29H30O13 — CID 162893089

IUPAC3,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-1-(2-methylpropanoyloxy)cyclohexane-1-carboxylic acid
SMILESCC(C)C(=O)OC1(C(=O)O)CC(OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C(OC(=O)C=Cc2ccc(O)c(O)c2)C1
InChIInChI=1S/C29H30O13/c1-15(2)27(37)42-29(28(38)39)13-22(40-24(34)9-5-16-3-7-18(30)20(32)11-16)26(36)23(14-29)41-25(35)10-6-17-4-8-19(31)21(33)12-17/h3-12,15,22-23,26,30-33,36H,13-14H2,1-2H3,(H,38,39)
InChIKeyXNFNPKMIOPRXMH-UHFFFAOYSA-N
MW586.55 g/mol
LogP2.24
Rot. Bonds9

About 3,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-1-(2-methylpropanoyloxy)cyclohexane-1-carboxylic acid

3,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-1-(2-methylpropanoyloxy)cyclohexane-1-carboxylic acid (PubChem CID 162893089) has the molecular formula C29H30O13 and a molecular weight of 586.55 g/mol. Its IUPAC name is 3,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-1-(2-methylpropanoyloxy)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-1-(2-methylpropanoyloxy)cyclohexane-1-carboxylic acid
PubChem CID162893089
Molecular FormulaC29H30O13
Molecular Weight586.55 g/mol
Exact Mass586.17
IUPAC Name3,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-1-(2-methylpropanoyloxy)cyclohexane-1-carboxylic acid
SMILESCC(C)C(=O)OC1(C(=O)O)CC(OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C(OC(=O)C=Cc2ccc(O)c(O)c2)C1
InChIInChI=1S/C29H30O13/c1-15(2)27(37)42-29(28(38)39)13-22(40-24(34)9-5-16-3-7-18(30)20(32)11-16)26(36)23(14-29)41-25(35)10-6-17-4-8-19(31)21(33)12-17/h3-12,15,22-23,26,30-33,36H,13-14H2,1-2H3,(H,38,39)
InChIKeyXNFNPKMIOPRXMH-UHFFFAOYSA-N
XLogP2.24
TPSA217.35 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.55
LogP ≤ 52.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

trans-(3R,5R)-1,3,5-tris[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxycyclohexane-1-carboxylic acid
CID 131636627
(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[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 56845506
(1S,3R,4S,5S)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 162950206
1,3,4,5-tetrakis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid
CID 6124435
trans-(3S,5S)-3,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexane-1-carboxylic acid
CID 162954739
trans-(3S,5S)-1,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid
CID 132988885
(1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid;(1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid;trans-(3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid
CID 167593484
(1S,3R,4R,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid;(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid;trans-(3R,5R)-1,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,5-dihydroxycyclohexane-1-carboxylic acid;trans-(3R,5R)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,3,5-trihydroxycyclohexane-1-carboxylic acid
CID 167577632
4-(3-carboxypropanoyloxy)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxycyclohexane-1-carboxylic acid
CID 163016116
(1S,3R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 162711223
(1S,3R,4S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 5318529

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-1-(2-methylpropanoyloxy)cyclohexane-1-carboxylic acid?
The IUPAC name of 3,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-1-(2-methylpropanoyloxy)cyclohexane-1-carboxylic acid (CID 162893089) is 3,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-1-(2-methylpropanoyloxy)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-1-(2-methylpropanoyloxy)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-1-(2-methylpropanoyloxy)cyclohexane-1-carboxylic acid is CC(C)C(=O)OC1(C(=O)O)CC(OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C(OC(=O)C=Cc2ccc(O)c(O)c2)C1.
What is the InChIKey of 3,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-1-(2-methylpropanoyloxy)cyclohexane-1-carboxylic acid?
The InChIKey is XNFNPKMIOPRXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O13/c1-15(2)27(37)42-29(28(38)39)13-22(40-24(34)9-5-16-3-7-18(30)20(32)11-16)26(36)23(14-29)41-25(35)10-6-17-4-8-19(31)21(33)12-17/h3-12,15,22-23,26,30-33,36H,13-14H2,1-2H3,(H,38,39).
What are the key properties of 3,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-1-(2-methylpropanoyloxy)cyclohexane-1-carboxylic acid?
3,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-1-(2-methylpropanoyloxy)cyclohexane-1-carboxylic acid has a molecular weight of 586.55 g/mol, XLogP of 2.24, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-1-(2-methylpropanoyloxy)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 162893089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).