2-[(1R,3S,4S,5S)-1,3-dihydroxy-4,5-bis[[2-(4-hydroxyphenyl)acetyl]oxy]cyclohexanecarbonyl]oxy-3-(4-hydroxyphenyl)propanoic acid

C32H32O13 — CID 52938188

IUPAC2-[(1R,3S,4S,5S)-1,3-dihydroxy-4,5-bis[[2-(4-hydroxyphenyl)acetyl]oxy]cyclohexanecarbonyl]oxy-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(Cc1ccc(O)cc1)O[C@@H]1[C@@H](OC(=O)Cc2ccc(O)cc2)C[C@@](O)(C(=O)OC(Cc2ccc(O)cc2)C(=O)O)C[C@@H]1O
InChIInChI=1S/C32H32O13/c33-21-7-1-18(2-8-21)13-25(30(39)40)44-31(41)32(42)16-24(36)29(45-28(38)15-20-5-11-23(35)12-6-20)26(17-32)43-27(37)14-19-3-9-22(34)10-4-19/h1-12,24-26,29,33-36,42H,13-17H2,(H,39,40)/t24-,25?,26-,29-,32+/m0/s1
InChIKeyLESXOEULFPJUKK-UJKVOPOSSA-N
MW624.60 g/mol
LogP1.54
Rot. Bonds11

About 2-[(1R,3S,4S,5S)-1,3-dihydroxy-4,5-bis[[2-(4-hydroxyphenyl)acetyl]oxy]cyclohexanecarbonyl]oxy-3-(4-hydroxyphenyl)propanoic acid

2-[(1R,3S,4S,5S)-1,3-dihydroxy-4,5-bis[[2-(4-hydroxyphenyl)acetyl]oxy]cyclohexanecarbonyl]oxy-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 52938188) has the molecular formula C32H32O13 and a molecular weight of 624.60 g/mol. Its IUPAC name is 2-[(1R,3S,4S,5S)-1,3-dihydroxy-4,5-bis[[2-(4-hydroxyphenyl)acetyl]oxy]cyclohexanecarbonyl]oxy-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(1R,3S,4S,5S)-1,3-dihydroxy-4,5-bis[[2-(4-hydroxyphenyl)acetyl]oxy]cyclohexanecarbonyl]oxy-3-(4-hydroxyphenyl)propanoic acid
PubChem CID52938188
Molecular FormulaC32H32O13
Molecular Weight624.60 g/mol
Exact Mass624.18
IUPAC Name2-[(1R,3S,4S,5S)-1,3-dihydroxy-4,5-bis[[2-(4-hydroxyphenyl)acetyl]oxy]cyclohexanecarbonyl]oxy-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(Cc1ccc(O)cc1)O[C@@H]1[C@@H](OC(=O)Cc2ccc(O)cc2)C[C@@](O)(C(=O)OC(Cc2ccc(O)cc2)C(=O)O)C[C@@H]1O
InChIInChI=1S/C32H32O13/c33-21-7-1-18(2-8-21)13-25(30(39)40)44-31(41)32(42)16-24(36)29(45-28(38)15-20-5-11-23(35)12-6-20)26(17-32)43-27(37)14-19-3-9-22(34)10-4-19/h1-12,24-26,29,33-36,42H,13-17H2,(H,39,40)/t24-,25?,26-,29-,32+/m0/s1
InChIKeyLESXOEULFPJUKK-UJKVOPOSSA-N
XLogP1.54
TPSA217.35 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.60
LogP ≤ 51.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[(1R,3S,4S,5S)-1,3-dihydroxy-4,5-bis[[2-(4-hydroxyphenyl)acetyl]oxy]cyclohexanecarbonyl]oxy-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Related Compounds

[(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(4-hydroxyphenyl)acetate
CID 162979940
barium(2+);hydride;3-(4-hydroxyphenyl)-2-methoxypropanoic acid
CID 173177553
3-(4-hydroxyphenyl)-2-methoxypropanoic acid;N-methylmethanamine
CID 173177710
(2R)-3-(4-hydroxyphenyl)-2-(4-propan-2-ylphenoxy)propanoic acid
CID 54214369
cyclopentyl 2-cyclopentyloxy-3-(4-hydroxyphenyl)propanoate
CID 68869672
methyl (1R,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)propanoyloxy]-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylate
CID 71511550
2-(4-chlorophenoxy)-3-(4-hydroxyphenyl)propanoic acid
CID 91594906
(2R)-3-(4-hydroxyphenyl)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]propanoic acid
CID 104904509
[3-amino-1-(4-hydroxyphenyl)butan-2-yl] acetate
CID 66681002
(4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate
CID 141285444
(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[2-(4-hydroxyphenyl)acetyl]oxy]oxan-2-olate
CID 102242107
(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide
CID 139195737

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4S,5S)-1,3-dihydroxy-4,5-bis[[2-(4-hydroxyphenyl)acetyl]oxy]cyclohexanecarbonyl]oxy-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[(1R,3S,4S,5S)-1,3-dihydroxy-4,5-bis[[2-(4-hydroxyphenyl)acetyl]oxy]cyclohexanecarbonyl]oxy-3-(4-hydroxyphenyl)propanoic acid (CID 52938188) is 2-[(1R,3S,4S,5S)-1,3-dihydroxy-4,5-bis[[2-(4-hydroxyphenyl)acetyl]oxy]cyclohexanecarbonyl]oxy-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[(1R,3S,4S,5S)-1,3-dihydroxy-4,5-bis[[2-(4-hydroxyphenyl)acetyl]oxy]cyclohexanecarbonyl]oxy-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[(1R,3S,4S,5S)-1,3-dihydroxy-4,5-bis[[2-(4-hydroxyphenyl)acetyl]oxy]cyclohexanecarbonyl]oxy-3-(4-hydroxyphenyl)propanoic acid is O=C(Cc1ccc(O)cc1)O[C@@H]1[C@@H](OC(=O)Cc2ccc(O)cc2)C[C@@](O)(C(=O)OC(Cc2ccc(O)cc2)C(=O)O)C[C@@H]1O.
What is the InChIKey of 2-[(1R,3S,4S,5S)-1,3-dihydroxy-4,5-bis[[2-(4-hydroxyphenyl)acetyl]oxy]cyclohexanecarbonyl]oxy-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is LESXOEULFPJUKK-UJKVOPOSSA-N. The full InChI is InChI=1S/C32H32O13/c33-21-7-1-18(2-8-21)13-25(30(39)40)44-31(41)32(42)16-24(36)29(45-28(38)15-20-5-11-23(35)12-6-20)26(17-32)43-27(37)14-19-3-9-22(34)10-4-19/h1-12,24-26,29,33-36,42H,13-17H2,(H,39,40)/t24-,25?,26-,29-,32+/m0/s1.
What are the key properties of 2-[(1R,3S,4S,5S)-1,3-dihydroxy-4,5-bis[[2-(4-hydroxyphenyl)acetyl]oxy]cyclohexanecarbonyl]oxy-3-(4-hydroxyphenyl)propanoic acid?
2-[(1R,3S,4S,5S)-1,3-dihydroxy-4,5-bis[[2-(4-hydroxyphenyl)acetyl]oxy]cyclohexanecarbonyl]oxy-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 624.60 g/mol, XLogP of 1.54, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,4S,5S)-1,3-dihydroxy-4,5-bis[[2-(4-hydroxyphenyl)acetyl]oxy]cyclohexanecarbonyl]oxy-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 52938188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).