[(1R,2R,3S,5S)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxy-3-(hydroxymethyl)-5-(pyrrolidine-1-carbonyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C30H33NO11 — CID 90148890

IUPAC[(1R,2R,3S,5S)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxy-3-(hydroxymethyl)-5-(pyrrolidine-1-carbonyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)N2CCCC2)C[C@@H](CO)[C@H]1O
InChIInChI=1S/C30H33NO11/c32-17-20-15-30(29(40)31-11-1-2-12-31,42-27(38)10-6-19-4-8-22(34)24(36)14-19)16-25(28(20)39)41-26(37)9-5-18-3-7-21(33)23(35)13-18/h3-10,13-14,20,25,28,32-36,39H,1-2,11-12,15-17H2/b9-5+,10-6+/t20-,25+,28+,30-/m0/s1
InChIKeyQXWAVFIKDRRTHH-FWDIEJQISA-N
MW583.59 g/mol
LogP1.82
Rot. Bonds8

About [(1R,2R,3S,5S)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxy-3-(hydroxymethyl)-5-(pyrrolidine-1-carbonyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[(1R,2R,3S,5S)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxy-3-(hydroxymethyl)-5-(pyrrolidine-1-carbonyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 90148890) has the molecular formula C30H33NO11 and a molecular weight of 583.59 g/mol. Its IUPAC name is [(1R,2R,3S,5S)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxy-3-(hydroxymethyl)-5-(pyrrolidine-1-carbonyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1R,2R,3S,5S)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxy-3-(hydroxymethyl)-5-(pyrrolidine-1-carbonyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID90148890
Molecular FormulaC30H33NO11
Molecular Weight583.59 g/mol
Exact Mass583.21
IUPAC Name[(1R,2R,3S,5S)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxy-3-(hydroxymethyl)-5-(pyrrolidine-1-carbonyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)N2CCCC2)C[C@@H](CO)[C@H]1O
InChIInChI=1S/C30H33NO11/c32-17-20-15-30(29(40)31-11-1-2-12-31,42-27(38)10-6-19-4-8-22(34)24(36)14-19)16-25(28(20)39)41-26(37)9-5-18-3-7-21(33)23(35)13-18/h3-10,13-14,20,25,28,32-36,39H,1-2,11-12,15-17H2/b9-5+,10-6+/t20-,25+,28+,30-/m0/s1
InChIKeyQXWAVFIKDRRTHH-FWDIEJQISA-N
XLogP1.82
TPSA194.29 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500583.59
LogP ≤ 51.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', '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
[(1R,3R,5R)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 91600056
(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
(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
[(1R,2R,3R,5R)-5-acetyl-2,3,5-trihydroxycyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162808063
(1S,3R,4S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 5318529
(3R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 90835443
(1S,3R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 162711223
(1S,3R,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 7067333

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,5S)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxy-3-(hydroxymethyl)-5-(pyrrolidine-1-carbonyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of [(1R,2R,3S,5S)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxy-3-(hydroxymethyl)-5-(pyrrolidine-1-carbonyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 90148890) is [(1R,2R,3S,5S)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxy-3-(hydroxymethyl)-5-(pyrrolidine-1-carbonyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1R,2R,3S,5S)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxy-3-(hydroxymethyl)-5-(pyrrolidine-1-carbonyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(1R,2R,3S,5S)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxy-3-(hydroxymethyl)-5-(pyrrolidine-1-carbonyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)N2CCCC2)C[C@@H](CO)[C@H]1O.
What is the InChIKey of [(1R,2R,3S,5S)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxy-3-(hydroxymethyl)-5-(pyrrolidine-1-carbonyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is QXWAVFIKDRRTHH-FWDIEJQISA-N. The full InChI is InChI=1S/C30H33NO11/c32-17-20-15-30(29(40)31-11-1-2-12-31,42-27(38)10-6-19-4-8-22(34)24(36)14-19)16-25(28(20)39)41-26(37)9-5-18-3-7-21(33)23(35)13-18/h3-10,13-14,20,25,28,32-36,39H,1-2,11-12,15-17H2/b9-5+,10-6+/t20-,25+,28+,30-/m0/s1.
What are the key properties of [(1R,2R,3S,5S)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxy-3-(hydroxymethyl)-5-(pyrrolidine-1-carbonyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
[(1R,2R,3S,5S)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxy-3-(hydroxymethyl)-5-(pyrrolidine-1-carbonyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 583.59 g/mol, XLogP of 1.82, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,5S)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxy-3-(hydroxymethyl)-5-(pyrrolidine-1-carbonyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 90148890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).