(1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid

C26H26O11 — CID 148586560

IUPAC(1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
SMILESCc1ccc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc1O
InChIInChI=1S/C26H26O11/c1-14-2-3-15(10-18(14)28)5-8-22(31)36-21-13-26(35,25(33)34)12-20(30)24(21)37-23(32)9-6-16-4-7-17(27)19(29)11-16/h2-11,20-21,24,27-30,35H,12-13H2,1H3,(H,33,34)/b8-5+,9-6+/t20-,21-,24-,26+/m1/s1
InChIKeyMZUVNWKXUPSTBO-QFEIBKNHSA-N
MW514.48 g/mol
LogP1.63
Rot. Bonds7

About (1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid

(1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid (PubChem CID 148586560) has the molecular formula C26H26O11 and a molecular weight of 514.48 g/mol. Its IUPAC name is (1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
PubChem CID148586560
Molecular FormulaC26H26O11
Molecular Weight514.48 g/mol
Exact Mass514.15
IUPAC Name(1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
SMILESCc1ccc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc1O
InChIInChI=1S/C26H26O11/c1-14-2-3-15(10-18(14)28)5-8-22(31)36-21-13-26(35,25(33)34)12-20(30)24(21)37-23(32)9-6-16-4-7-17(27)19(29)11-16/h2-11,20-21,24,27-30,35H,12-13H2,1H3,(H,33,34)/b8-5+,9-6+/t20-,21-,24-,26+/m1/s1
InChIKeyMZUVNWKXUPSTBO-QFEIBKNHSA-N
XLogP1.63
TPSA191.05 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.48
LogP ≤ 51.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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

(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
(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
4-acetyloxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid
CID 171318625
(1R,3R,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid
CID 53393511
(1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-methoxycyclohexane-1-carboxylic acid
CID 102412699
(1S,3R,4R,5R)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,3-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
CID 162927383
(1R,3R,4S,5R)-3-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 163059033
(1S,3S,4R,5S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid
CID 102178107
(1S,3R,4R,5R)-3-(2-carboxyacetyl)oxy-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
CID 162973772
[(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,5-dihydroxycyclohexyl] (E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 90145778
(1S,3R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 162711223

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of (1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid (CID 148586560) is (1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid is Cc1ccc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc1O.
What is the InChIKey of (1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid?
The InChIKey is MZUVNWKXUPSTBO-QFEIBKNHSA-N. The full InChI is InChI=1S/C26H26O11/c1-14-2-3-15(10-18(14)28)5-8-22(31)36-21-13-26(35,25(33)34)12-20(30)24(21)37-23(32)9-6-16-4-7-17(27)19(29)11-16/h2-11,20-21,24,27-30,35H,12-13H2,1H3,(H,33,34)/b8-5+,9-6+/t20-,21-,24-,26+/m1/s1.
What are the key properties of (1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid?
(1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid has a molecular weight of 514.48 g/mol, XLogP of 1.63, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 148586560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).