(1R,2R,3S,4S)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,4-dihydroxycyclohexane-1-carboxylic acid

C25H24O12 — CID 97050302

IUPAC(1R,2R,3S,4S)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,4-dihydroxycyclohexane-1-carboxylic acid
SMILESO=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)[C@@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)CC[C@@H]1O
InChIInChI=1S/C25H24O12/c26-15-5-1-13(11-18(15)29)3-7-20(31)36-22-17(28)9-10-25(23(22)33,24(34)35)37-21(32)8-4-14-2-6-16(27)19(30)12-14/h1-8,11-12,17,22-23,26-30,33H,9-10H2,(H,34,35)/b7-3+,8-4+/t17-,22-,23+,25+/m0/s1
InChIKeyNHLROEQWBKMPPH-LYCYGJMVSA-N
MW516.46 g/mol
LogP1.03
Rot. Bonds7

About (1R,2R,3S,4S)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,4-dihydroxycyclohexane-1-carboxylic acid

(1R,2R,3S,4S)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,4-dihydroxycyclohexane-1-carboxylic acid (PubChem CID 97050302) has the molecular formula C25H24O12 and a molecular weight of 516.46 g/mol. Its IUPAC name is (1R,2R,3S,4S)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,4-dihydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4S)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,4-dihydroxycyclohexane-1-carboxylic acid
PubChem CID97050302
Molecular FormulaC25H24O12
Molecular Weight516.46 g/mol
Exact Mass516.13
IUPAC Name(1R,2R,3S,4S)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,4-dihydroxycyclohexane-1-carboxylic acid
SMILESO=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)[C@@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)CC[C@@H]1O
InChIInChI=1S/C25H24O12/c26-15-5-1-13(11-18(15)29)3-7-20(31)36-22-17(28)9-10-25(23(22)33,24(34)35)37-21(32)8-4-14-2-6-16(27)19(30)12-14/h1-8,11-12,17,22-23,26-30,33H,9-10H2,(H,34,35)/b7-3+,8-4+/t17-,22-,23+,25+/m0/s1
InChIKeyNHLROEQWBKMPPH-LYCYGJMVSA-N
XLogP1.03
TPSA211.28 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500516.46
LogP ≤ 51.03
H-Bond Donors ≤ 57
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

(1R,2R,3R,4R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,4-dihydroxycyclohexane-1-carboxylic acid
CID 97050299
trans-(3S,5S)-1,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid
CID 132988885
[(1R,2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxycyclopentyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 53496254
1,3,4,5-tetrakis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid
CID 6124435
trans-(3R,5R)-1,3,5-tris[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxycyclohexane-1-carboxylic acid
CID 131636627
(1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid
CID 166464398
methyl (1R,2S,3S,4R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexane-1-carboxylate
CID 163097613
(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
(1S,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
CID 6325421
trans-(1S,3R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
CID 5316648

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,4-dihydroxycyclohexane-1-carboxylic acid?
The IUPAC name of (1R,2R,3S,4S)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,4-dihydroxycyclohexane-1-carboxylic acid (CID 97050302) is (1R,2R,3S,4S)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,4-dihydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4S)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,4-dihydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4S)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,4-dihydroxycyclohexane-1-carboxylic acid is O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)[C@@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)CC[C@@H]1O.
What is the InChIKey of (1R,2R,3S,4S)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,4-dihydroxycyclohexane-1-carboxylic acid?
The InChIKey is NHLROEQWBKMPPH-LYCYGJMVSA-N. The full InChI is InChI=1S/C25H24O12/c26-15-5-1-13(11-18(15)29)3-7-20(31)36-22-17(28)9-10-25(23(22)33,24(34)35)37-21(32)8-4-14-2-6-16(27)19(30)12-14/h1-8,11-12,17,22-23,26-30,33H,9-10H2,(H,34,35)/b7-3+,8-4+/t17-,22-,23+,25+/m0/s1.
What are the key properties of (1R,2R,3S,4S)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,4-dihydroxycyclohexane-1-carboxylic acid?
(1R,2R,3S,4S)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,4-dihydroxycyclohexane-1-carboxylic acid has a molecular weight of 516.46 g/mol, XLogP of 1.03, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,4-dihydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 97050302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).