[3-[2-[3-(hydroxymethyl)phenyl]propanoyloxy]-2-[2-[3-(hydroxymethyl)phenyl]propanoyloxymethyl]-2-methylpropyl] 2-[3-(hydroxymethyl)phenyl]propanoate

C35H42O9 — CID 58152767

IUPAC[3-[2-[3-(hydroxymethyl)phenyl]propanoyloxy]-2-[2-[3-(hydroxymethyl)phenyl]propanoyloxymethyl]-2-methylpropyl] 2-[3-(hydroxymethyl)phenyl]propanoate
SMILESCC(C(=O)OCC(C)(COC(=O)C(C)c1cccc(CO)c1)COC(=O)C(C)c1cccc(CO)c1)c1cccc(CO)c1
InChIInChI=1S/C35H42O9/c1-23(29-11-5-8-26(14-29)17-36)32(39)42-20-35(4,21-43-33(40)24(2)30-12-6-9-27(15-30)18-37)22-44-34(41)25(3)31-13-7-10-28(16-31)19-38/h5-16,23-25,36-38H,17-22H2,1-4H3
InChIKeyROTZGUWZTNIVDE-UHFFFAOYSA-N
MW606.71 g/mol
LogP4.51
Rot. Bonds15

About [3-[2-[3-(hydroxymethyl)phenyl]propanoyloxy]-2-[2-[3-(hydroxymethyl)phenyl]propanoyloxymethyl]-2-methylpropyl] 2-[3-(hydroxymethyl)phenyl]propanoate

[3-[2-[3-(hydroxymethyl)phenyl]propanoyloxy]-2-[2-[3-(hydroxymethyl)phenyl]propanoyloxymethyl]-2-methylpropyl] 2-[3-(hydroxymethyl)phenyl]propanoate (PubChem CID 58152767) has the molecular formula C35H42O9 and a molecular weight of 606.71 g/mol. Its IUPAC name is [3-[2-[3-(hydroxymethyl)phenyl]propanoyloxy]-2-[2-[3-(hydroxymethyl)phenyl]propanoyloxymethyl]-2-methylpropyl] 2-[3-(hydroxymethyl)phenyl]propanoate.

Molecular Properties

Compound Name[3-[2-[3-(hydroxymethyl)phenyl]propanoyloxy]-2-[2-[3-(hydroxymethyl)phenyl]propanoyloxymethyl]-2-methylpropyl] 2-[3-(hydroxymethyl)phenyl]propanoate
PubChem CID58152767
Molecular FormulaC35H42O9
Molecular Weight606.71 g/mol
Exact Mass606.28
IUPAC Name[3-[2-[3-(hydroxymethyl)phenyl]propanoyloxy]-2-[2-[3-(hydroxymethyl)phenyl]propanoyloxymethyl]-2-methylpropyl] 2-[3-(hydroxymethyl)phenyl]propanoate
SMILESCC(C(=O)OCC(C)(COC(=O)C(C)c1cccc(CO)c1)COC(=O)C(C)c1cccc(CO)c1)c1cccc(CO)c1
InChIInChI=1S/C35H42O9/c1-23(29-11-5-8-26(14-29)17-36)32(39)42-20-35(4,21-43-33(40)24(2)30-12-6-9-27(15-30)18-37)22-44-34(41)25(3)31-13-7-10-28(16-31)19-38/h5-16,23-25,36-38H,17-22H2,1-4H3
InChIKeyROTZGUWZTNIVDE-UHFFFAOYSA-N
XLogP4.51
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.71
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[3-(2-methylpropyl)phenyl]propanoate
CID 124604133
[3-(2,2,5,5-tetramethylhexan-3-yl)phenyl]methanol
CID 126723379
methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenyl]propanoate
CID 150702826
1-propanoyloxyethyl 2-(3-ethylphenyl)propanoate
CID 89334043
[[3-(hydroxymethyl)phenyl]-(methylamino)methyl] 2,2-dimethylpropanoate
CID 70604378
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
2,2,2-trifluoroethyl (2S)-2-phenylpropanoate
CID 100921742
benzyl 2-(3-prop-2-enylphenyl)propanoate
CID 70399092
(3-methoxy-3-methylbutyl) 2-(3-aminophenyl)propanoate
CID 106592409
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 141353760
[3-[phenyl-[(1R)-1-phenylethoxy]methyl]phenyl]methanol
CID 131851997
[3-(1-bromo-2,2-dimethylpropyl)phenyl]methyl carbamate
CID 170781413

Frequently Asked Questions

What is the IUPAC name of [3-[2-[3-(hydroxymethyl)phenyl]propanoyloxy]-2-[2-[3-(hydroxymethyl)phenyl]propanoyloxymethyl]-2-methylpropyl] 2-[3-(hydroxymethyl)phenyl]propanoate?
The IUPAC name of [3-[2-[3-(hydroxymethyl)phenyl]propanoyloxy]-2-[2-[3-(hydroxymethyl)phenyl]propanoyloxymethyl]-2-methylpropyl] 2-[3-(hydroxymethyl)phenyl]propanoate (CID 58152767) is [3-[2-[3-(hydroxymethyl)phenyl]propanoyloxy]-2-[2-[3-(hydroxymethyl)phenyl]propanoyloxymethyl]-2-methylpropyl] 2-[3-(hydroxymethyl)phenyl]propanoate.
What is the SMILES notation for [3-[2-[3-(hydroxymethyl)phenyl]propanoyloxy]-2-[2-[3-(hydroxymethyl)phenyl]propanoyloxymethyl]-2-methylpropyl] 2-[3-(hydroxymethyl)phenyl]propanoate?
The canonical SMILES for [3-[2-[3-(hydroxymethyl)phenyl]propanoyloxy]-2-[2-[3-(hydroxymethyl)phenyl]propanoyloxymethyl]-2-methylpropyl] 2-[3-(hydroxymethyl)phenyl]propanoate is CC(C(=O)OCC(C)(COC(=O)C(C)c1cccc(CO)c1)COC(=O)C(C)c1cccc(CO)c1)c1cccc(CO)c1.
What is the InChIKey of [3-[2-[3-(hydroxymethyl)phenyl]propanoyloxy]-2-[2-[3-(hydroxymethyl)phenyl]propanoyloxymethyl]-2-methylpropyl] 2-[3-(hydroxymethyl)phenyl]propanoate?
The InChIKey is ROTZGUWZTNIVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42O9/c1-23(29-11-5-8-26(14-29)17-36)32(39)42-20-35(4,21-43-33(40)24(2)30-12-6-9-27(15-30)18-37)22-44-34(41)25(3)31-13-7-10-28(16-31)19-38/h5-16,23-25,36-38H,17-22H2,1-4H3.
What are the key properties of [3-[2-[3-(hydroxymethyl)phenyl]propanoyloxy]-2-[2-[3-(hydroxymethyl)phenyl]propanoyloxymethyl]-2-methylpropyl] 2-[3-(hydroxymethyl)phenyl]propanoate?
[3-[2-[3-(hydroxymethyl)phenyl]propanoyloxy]-2-[2-[3-(hydroxymethyl)phenyl]propanoyloxymethyl]-2-methylpropyl] 2-[3-(hydroxymethyl)phenyl]propanoate has a molecular weight of 606.71 g/mol, XLogP of 4.51, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[3-(hydroxymethyl)phenyl]propanoyloxy]-2-[2-[3-(hydroxymethyl)phenyl]propanoyloxymethyl]-2-methylpropyl] 2-[3-(hydroxymethyl)phenyl]propanoate is sourced from PubChem (CID 58152767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).