3,5-dihydroxy-1,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid

C21H20O14 — CID 78189359

IUPAC3,5-dihydroxy-1,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
SMILESO=C(OC1C(O)CC(OC(=O)c2cc(O)c(O)c(O)c2)(C(=O)O)CC1O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C21H20O14/c22-9-1-7(2-10(23)15(9)28)18(30)34-17-13(26)5-21(20(32)33,6-14(17)27)35-19(31)8-3-11(24)16(29)12(25)4-8/h1-4,13-14,17,22-29H,5-6H2,(H,32,33)
InChIKeyUTNZIIOILCFURH-UHFFFAOYSA-N
MW496.38 g/mol
LogP-0.36
Rot. Bonds5

About 3,5-dihydroxy-1,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid

3,5-dihydroxy-1,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid (PubChem CID 78189359) has the molecular formula C21H20O14 and a molecular weight of 496.38 g/mol. Its IUPAC name is 3,5-dihydroxy-1,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3,5-dihydroxy-1,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
PubChem CID78189359
Molecular FormulaC21H20O14
Molecular Weight496.38 g/mol
Exact Mass496.09
IUPAC Name3,5-dihydroxy-1,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
SMILESO=C(OC1C(O)CC(OC(=O)c2cc(O)c(O)c(O)c2)(C(=O)O)CC1O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C21H20O14/c22-9-1-7(2-10(23)15(9)28)18(30)34-17-13(26)5-21(20(32)33,6-14(17)27)35-19(31)8-3-11(24)16(29)12(25)4-8/h1-4,13-14,17,22-29H,5-6H2,(H,32,33)
InChIKeyUTNZIIOILCFURH-UHFFFAOYSA-N
XLogP-0.36
TPSA251.74 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500496.38
LogP ≤ 5-0.36
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

cis-(3R,5S)-1,3,4,5-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
CID 162940618
3-(3,4-dihydroxy-5-methylbenzoyl)oxy-1,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
CID 73426490
trans-(3R,5R)-3,5-bis[(3,4-dihydroxy-5-methoxybenzoyl)oxy]-1-hydroxy-4-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid
CID 122211020
(3,4,5-trihydroxycyclohexyl) 3,4,5-trihydroxybenzoate
CID 118481877
[(1R,2S,3S,4S,5R)-2,5-dihydroxy-3,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexyl] 3,4,5-trihydroxybenzoate
CID 102151025
[(2R,3S,4S,5R)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3,4,5-trihydroxybenzoate
CID 102517395
(2,3,5-trihydroxycyclohexyl) 3,4,5-trihydroxybenzoate
CID 118481881
[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
CID 163015860
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid
CID 10929258
[(1R,3R)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4,5-trihydroxybenzoate
CID 59350343
trans-(3S,5S)-1,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid
CID 132988885
(3R,4S,5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid
CID 10449030

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-1,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 3,5-dihydroxy-1,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid (CID 78189359) is 3,5-dihydroxy-1,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3,5-dihydroxy-1,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3,5-dihydroxy-1,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid is O=C(OC1C(O)CC(OC(=O)c2cc(O)c(O)c(O)c2)(C(=O)O)CC1O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 3,5-dihydroxy-1,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid?
The InChIKey is UTNZIIOILCFURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O14/c22-9-1-7(2-10(23)15(9)28)18(30)34-17-13(26)5-21(20(32)33,6-14(17)27)35-19(31)8-3-11(24)16(29)12(25)4-8/h1-4,13-14,17,22-29H,5-6H2,(H,32,33).
What are the key properties of 3,5-dihydroxy-1,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid?
3,5-dihydroxy-1,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid has a molecular weight of 496.38 g/mol, XLogP of -0.36, 5 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-1,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 78189359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).