methyl 3-[[3-[3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]phenyl]methyl]benzoate

C28H30O6 — CID 10367087

IUPACmethyl 3-[[3-[3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]phenyl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cc2cccc(CCC(O)C(CO)C(=O)OCc3ccccc3)c2)c1
InChIInChI=1S/C28H30O6/c1-33-27(31)24-12-6-11-23(17-24)16-22-10-5-9-20(15-22)13-14-26(30)25(18-29)28(32)34-19-21-7-3-2-4-8-21/h2-12,15,17,25-26,29-30H,13-14,16,18-19H2,1H3
InChIKeyXHRWAUYXOHZSOQ-UHFFFAOYSA-N
MW462.54 g/mol
LogP3.71
Rot. Bonds11

About methyl 3-[[3-[3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]phenyl]methyl]benzoate

methyl 3-[[3-[3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]phenyl]methyl]benzoate (PubChem CID 10367087) has the molecular formula C28H30O6 and a molecular weight of 462.54 g/mol. Its IUPAC name is methyl 3-[[3-[3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]phenyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]phenyl]methyl]benzoate
PubChem CID10367087
Molecular FormulaC28H30O6
Molecular Weight462.54 g/mol
Exact Mass462.20
IUPAC Namemethyl 3-[[3-[3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]phenyl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cc2cccc(CCC(O)C(CO)C(=O)OCc3ccccc3)c2)c1
InChIInChI=1S/C28H30O6/c1-33-27(31)24-12-6-11-23(17-24)16-22-10-5-9-20(15-22)13-14-26(30)25(18-29)28(32)34-19-21-7-3-2-4-8-21/h2-12,15,17,25-26,29-30H,13-14,16,18-19H2,1H3
InChIKeyXHRWAUYXOHZSOQ-UHFFFAOYSA-N
XLogP3.71
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[3-[3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]phenyl]methyl]benzoate with MolForge

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Related Compounds

methyl 3-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]benzoate
CID 10451906
methyl 3-[2-[3-[(3R,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzoate
CID 22610383
methyl 3-[(3S,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]benzoate
CID 10258249
methyl 4-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]naphthalene-1-carboxylate
CID 10320054
methyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 175662966
dimethyl 4-[2-[3-[(3R,4R)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzene-1,2-dicarboxylate
CID 10485371
benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate
CID 102173872
benzyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 155731050
methyl 3-(3-phenylpropanoyloxymethyl)benzoate
CID 78759984
methyl 3-(1-hydroxy-3-phenylpropyl)benzoate
CID 54312019
methyl 3-(2-aminoethyl)benzoate
CID 10511548
(2R,3R)-3-hydroxy-5-[3-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]-2-(trityloxymethyl)pentanoic acid
CID 10484122

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]phenyl]methyl]benzoate?
The IUPAC name of methyl 3-[[3-[3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]phenyl]methyl]benzoate (CID 10367087) is methyl 3-[[3-[3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]phenyl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-[3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]phenyl]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-[3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]phenyl]methyl]benzoate is COC(=O)c1cccc(Cc2cccc(CCC(O)C(CO)C(=O)OCc3ccccc3)c2)c1.
What is the InChIKey of methyl 3-[[3-[3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]phenyl]methyl]benzoate?
The InChIKey is XHRWAUYXOHZSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O6/c1-33-27(31)24-12-6-11-23(17-24)16-22-10-5-9-20(15-22)13-14-26(30)25(18-29)28(32)34-19-21-7-3-2-4-8-21/h2-12,15,17,25-26,29-30H,13-14,16,18-19H2,1H3.
What are the key properties of methyl 3-[[3-[3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]phenyl]methyl]benzoate?
methyl 3-[[3-[3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]phenyl]methyl]benzoate has a molecular weight of 462.54 g/mol, XLogP of 3.71, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]phenyl]methyl]benzoate is sourced from PubChem (CID 10367087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).