(3R,4S,5R)-3,4,5-tris[(4-hydroxy-3-methoxybenzoyl)oxy]cyclohexene-1-carboxylic acid

C31H28O14 — CID 172869902

IUPAC(3R,4S,5R)-3,4,5-tris[(4-hydroxy-3-methoxybenzoyl)oxy]cyclohexene-1-carboxylic acid
SMILESCOc1cc(C(=O)O[C@@H]2[C@H](OC(=O)c3ccc(O)c(OC)c3)C=C(C(=O)O)C[C@H]2OC(=O)c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C31H28O14/c1-40-22-10-15(4-7-19(22)32)29(37)43-25-13-18(28(35)36)14-26(44-30(38)16-5-8-20(33)23(11-16)41-2)27(25)45-31(39)17-6-9-21(34)24(12-17)42-3/h4-13,25-27,32-34H,14H2,1-3H3,(H,35,36)/t25-,26-,27-/m1/s1
InChIKeyXHZATTNTSSQSQM-ZONZVBGPSA-N
MW624.55 g/mol
LogP3.22
Rot. Bonds10

About (3R,4S,5R)-3,4,5-tris[(4-hydroxy-3-methoxybenzoyl)oxy]cyclohexene-1-carboxylic acid

(3R,4S,5R)-3,4,5-tris[(4-hydroxy-3-methoxybenzoyl)oxy]cyclohexene-1-carboxylic acid (PubChem CID 172869902) has the molecular formula C31H28O14 and a molecular weight of 624.55 g/mol. Its IUPAC name is (3R,4S,5R)-3,4,5-tris[(4-hydroxy-3-methoxybenzoyl)oxy]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S,5R)-3,4,5-tris[(4-hydroxy-3-methoxybenzoyl)oxy]cyclohexene-1-carboxylic acid
PubChem CID172869902
Molecular FormulaC31H28O14
Molecular Weight624.55 g/mol
Exact Mass624.15
IUPAC Name(3R,4S,5R)-3,4,5-tris[(4-hydroxy-3-methoxybenzoyl)oxy]cyclohexene-1-carboxylic acid
SMILESCOc1cc(C(=O)O[C@@H]2[C@H](OC(=O)c3ccc(O)c(OC)c3)C=C(C(=O)O)C[C@H]2OC(=O)c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C31H28O14/c1-40-22-10-15(4-7-19(22)32)29(37)43-25-13-18(28(35)36)14-26(44-30(38)16-5-8-20(33)23(11-16)41-2)27(25)45-31(39)17-6-9-21(34)24(12-17)42-3/h4-13,25-27,32-34H,14H2,1-3H3,(H,35,36)/t25-,26-,27-/m1/s1
InChIKeyXHZATTNTSSQSQM-ZONZVBGPSA-N
XLogP3.22
TPSA204.58 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.55
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (3R,4S,5R)-3,4,5-tris[(4-hydroxy-3-methoxybenzoyl)oxy]cyclohexene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-hydroxy-3-methoxybenzoyl)oxycyclohexyl] 4-hydroxy-3-methoxybenzoate
CID 67411034
[(1R,3R)-3-(4-hydroxy-3-methoxybenzoyl)oxycyclopentyl] 4-hydroxy-3-methoxybenzoate
CID 67003249
4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-hydroxy-3-methoxybenzoate
CID 933171
[(1R,3Z,7E,9S,10R)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 4-hydroxy-3-methoxybenzoate
CID 21139297
(8-formyl-8-azabicyclo[3.2.1]octan-3-yl) 4-hydroxy-3-methoxybenzoate
CID 162923228
benzoic acid;4-hydroxy-3-methoxybenzoic acid
CID 159798679
(3,3-dimethylcyclopentyl) 4-hydroxy-3-methoxybenzoate
CID 70901489
2-(4-hydroxy-3-methoxybenzoyl)oxyacetic acid
CID 134285063
acetic acid;1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 66599170
1-(4-hydroxy-3-methoxybenzoyl)piperidine-4-carboxylic acid
CID 110465982
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxy-3-methoxybenzoate
CID 122423267

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3,4,5-tris[(4-hydroxy-3-methoxybenzoyl)oxy]cyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4S,5R)-3,4,5-tris[(4-hydroxy-3-methoxybenzoyl)oxy]cyclohexene-1-carboxylic acid (CID 172869902) is (3R,4S,5R)-3,4,5-tris[(4-hydroxy-3-methoxybenzoyl)oxy]cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4S,5R)-3,4,5-tris[(4-hydroxy-3-methoxybenzoyl)oxy]cyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4S,5R)-3,4,5-tris[(4-hydroxy-3-methoxybenzoyl)oxy]cyclohexene-1-carboxylic acid is COc1cc(C(=O)O[C@@H]2[C@H](OC(=O)c3ccc(O)c(OC)c3)C=C(C(=O)O)C[C@H]2OC(=O)c2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of (3R,4S,5R)-3,4,5-tris[(4-hydroxy-3-methoxybenzoyl)oxy]cyclohexene-1-carboxylic acid?
The InChIKey is XHZATTNTSSQSQM-ZONZVBGPSA-N. The full InChI is InChI=1S/C31H28O14/c1-40-22-10-15(4-7-19(22)32)29(37)43-25-13-18(28(35)36)14-26(44-30(38)16-5-8-20(33)23(11-16)41-2)27(25)45-31(39)17-6-9-21(34)24(12-17)42-3/h4-13,25-27,32-34H,14H2,1-3H3,(H,35,36)/t25-,26-,27-/m1/s1.
What are the key properties of (3R,4S,5R)-3,4,5-tris[(4-hydroxy-3-methoxybenzoyl)oxy]cyclohexene-1-carboxylic acid?
(3R,4S,5R)-3,4,5-tris[(4-hydroxy-3-methoxybenzoyl)oxy]cyclohexene-1-carboxylic acid has a molecular weight of 624.55 g/mol, XLogP of 3.22, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3,4,5-tris[(4-hydroxy-3-methoxybenzoyl)oxy]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 172869902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).