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

C26H26O12 — CID 163194138

IUPAC(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
SMILESCOc1ccc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)cc1O
InChIInChI=1S/C26H26O12/c1-36-19-7-3-15(11-18(19)29)5-9-23(31)38-21-13-26(35,25(33)34)12-20(24(21)32)37-22(30)8-4-14-2-6-16(27)17(28)10-14/h2-11,20-21,24,27-29,32,35H,12-13H2,1H3,(H,33,34)/b8-4+,9-5+/t20-,21-,24-,26+/m1/s1
InChIKeyMLWOGXLYVLMHAS-VOHNXBSUSA-N
MW530.48 g/mol
LogP1.33
Rot. Bonds8

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

(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid (PubChem CID 163194138) has the molecular formula C26H26O12 and a molecular weight of 530.48 g/mol. Its IUPAC name is (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
PubChem CID163194138
Molecular FormulaC26H26O12
Molecular Weight530.48 g/mol
Exact Mass530.14
IUPAC Name(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
SMILESCOc1ccc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)cc1O
InChIInChI=1S/C26H26O12/c1-36-19-7-3-15(11-18(19)29)5-9-23(31)38-21-13-26(35,25(33)34)12-20(24(21)32)37-22(30)8-4-14-2-6-16(27)17(28)10-14/h2-11,20-21,24,27-29,32,35H,12-13H2,1H3,(H,33,34)/b8-4+,9-5+/t20-,21-,24-,26+/m1/s1
InChIKeyMLWOGXLYVLMHAS-VOHNXBSUSA-N
XLogP1.33
TPSA200.28 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500530.48
LogP ≤ 51.33
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

1,3,4-trihydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 25124927
(1S,3S,4R,5S)-1,3,4-trihydroxy-5-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
CID 162892333
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
CID 123977560
(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
trans-(3S,5S)-3,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexane-1-carboxylic acid
CID 162954739
(1S,3S,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-(4-hydroxy-3,5-dimethoxybenzoyl)oxycyclohexane-1-carboxylic acid
CID 46185595
(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,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,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 7067333
(1S,3R,4R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 139557019
(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)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid (CID 163194138) is (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid is COc1ccc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)cc1O.
What is the InChIKey of (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid?
The InChIKey is MLWOGXLYVLMHAS-VOHNXBSUSA-N. The full InChI is InChI=1S/C26H26O12/c1-36-19-7-3-15(11-18(19)29)5-9-23(31)38-21-13-26(35,25(33)34)12-20(24(21)32)37-22(30)8-4-14-2-6-16(27)17(28)10-14/h2-11,20-21,24,27-29,32,35H,12-13H2,1H3,(H,33,34)/b8-4+,9-5+/t20-,21-,24-,26+/m1/s1.
What are the key properties of (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid?
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid has a molecular weight of 530.48 g/mol, XLogP of 1.33, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 163194138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).