trans-(3R,5R)-1-hydroxy-3,4,5-tris[(3,4,5-trimethoxybenzoyl)oxy]cyclohexane-1-carboxylic acid

C37H42O18 — CID 172869856

IUPACtrans-(3R,5R)-1-hydroxy-3,4,5-tris[(3,4,5-trimethoxybenzoyl)oxy]cyclohexane-1-carboxylic acid
SMILESCOc1cc(C(=O)OC2[C@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)CC(O)(C(=O)O)C[C@H]2OC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C37H42O18/c1-44-21-10-18(11-22(45-2)29(21)50-7)33(38)53-27-16-37(43,36(41)42)17-28(54-34(39)19-12-23(46-3)30(51-8)24(13-19)47-4)32(27)55-35(40)20-14-25(48-5)31(52-9)26(15-20)49-6/h10-15,27-28,32,43H,16-17H2,1-9H3,(H,41,42)/t27-,28-,32?,37?/m1/s1
InChIKeyRYSWLVILAHEXOT-OQMPPTRHSA-N
MW774.72 g/mol
LogP3.35
Rot. Bonds16

About trans-(3R,5R)-1-hydroxy-3,4,5-tris[(3,4,5-trimethoxybenzoyl)oxy]cyclohexane-1-carboxylic acid

trans-(3R,5R)-1-hydroxy-3,4,5-tris[(3,4,5-trimethoxybenzoyl)oxy]cyclohexane-1-carboxylic acid (PubChem CID 172869856) has the molecular formula C37H42O18 and a molecular weight of 774.72 g/mol. Its IUPAC name is trans-(3R,5R)-1-hydroxy-3,4,5-tris[(3,4,5-trimethoxybenzoyl)oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(3R,5R)-1-hydroxy-3,4,5-tris[(3,4,5-trimethoxybenzoyl)oxy]cyclohexane-1-carboxylic acid
PubChem CID172869856
Molecular FormulaC37H42O18
Molecular Weight774.72 g/mol
Exact Mass774.24
IUPAC Nametrans-(3R,5R)-1-hydroxy-3,4,5-tris[(3,4,5-trimethoxybenzoyl)oxy]cyclohexane-1-carboxylic acid
SMILESCOc1cc(C(=O)OC2[C@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)CC(O)(C(=O)O)C[C@H]2OC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C37H42O18/c1-44-21-10-18(11-22(45-2)29(21)50-7)33(38)53-27-16-37(43,36(41)42)17-28(54-34(39)19-12-23(46-3)30(51-8)24(13-19)47-4)32(27)55-35(40)20-14-25(48-5)31(52-9)26(15-20)49-6/h10-15,27-28,32,43H,16-17H2,1-9H3,(H,41,42)/t27-,28-,32?,37?/m1/s1
InChIKeyRYSWLVILAHEXOT-OQMPPTRHSA-N
XLogP3.35
TPSA219.50 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.72
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze trans-(3R,5R)-1-hydroxy-3,4,5-tris[(3,4,5-trimethoxybenzoyl)oxy]cyclohexane-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

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
(1R,3R,4S,5R)-3,4-bis[(3,4-dimethoxybenzoyl)oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
CID 172869867
(1R,3R,4S,5R)-1,3-dihydroxy-4,5-bis[(3-hydroxy-4-methoxybenzoyl)oxy]cyclohexane-1-carboxylic acid
CID 172869875
(1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trimethoxyphenyl)methoxy]cyclohexane-1-carboxylic acid
CID 172869858
(1S,3S,4R,5S)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,3-dihydroxy-5-(4-hydroxy-3,5-dimethoxybenzoyl)oxycyclohexane-1-carboxylic acid
CID 163019757
[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl] 3,4,5-trimethoxybenzoate
CID 7630514
(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
(3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone
CID 88824717
(1-methylpiperidin-1-ium-4-yl) 3,4,5-trimethoxybenzoate chloride
CID 44662663
1-methyl-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 82122753
(1-tert-butylazetidin-3-yl) 3,4,5-trimethoxybenzoate;hydrochloride
CID 154769621
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294

Frequently Asked Questions

What is the IUPAC name of trans-(3R,5R)-1-hydroxy-3,4,5-tris[(3,4,5-trimethoxybenzoyl)oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(3R,5R)-1-hydroxy-3,4,5-tris[(3,4,5-trimethoxybenzoyl)oxy]cyclohexane-1-carboxylic acid (CID 172869856) is trans-(3R,5R)-1-hydroxy-3,4,5-tris[(3,4,5-trimethoxybenzoyl)oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(3R,5R)-1-hydroxy-3,4,5-tris[(3,4,5-trimethoxybenzoyl)oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(3R,5R)-1-hydroxy-3,4,5-tris[(3,4,5-trimethoxybenzoyl)oxy]cyclohexane-1-carboxylic acid is COc1cc(C(=O)OC2[C@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)CC(O)(C(=O)O)C[C@H]2OC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of trans-(3R,5R)-1-hydroxy-3,4,5-tris[(3,4,5-trimethoxybenzoyl)oxy]cyclohexane-1-carboxylic acid?
The InChIKey is RYSWLVILAHEXOT-OQMPPTRHSA-N. The full InChI is InChI=1S/C37H42O18/c1-44-21-10-18(11-22(45-2)29(21)50-7)33(38)53-27-16-37(43,36(41)42)17-28(54-34(39)19-12-23(46-3)30(51-8)24(13-19)47-4)32(27)55-35(40)20-14-25(48-5)31(52-9)26(15-20)49-6/h10-15,27-28,32,43H,16-17H2,1-9H3,(H,41,42)/t27-,28-,32?,37?/m1/s1.
What are the key properties of trans-(3R,5R)-1-hydroxy-3,4,5-tris[(3,4,5-trimethoxybenzoyl)oxy]cyclohexane-1-carboxylic acid?
trans-(3R,5R)-1-hydroxy-3,4,5-tris[(3,4,5-trimethoxybenzoyl)oxy]cyclohexane-1-carboxylic acid has a molecular weight of 774.72 g/mol, XLogP of 3.35, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,5R)-1-hydroxy-3,4,5-tris[(3,4,5-trimethoxybenzoyl)oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172869856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).