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

C21H24O6 — CID 10451906

IUPACmethyl 3-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]benzoate
SMILESCOC(=O)c1cccc(CC[C@H](O)[C@H](CO)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H24O6/c1-26-20(24)17-9-5-8-15(12-17)10-11-19(23)18(13-22)21(25)27-14-16-6-3-2-4-7-16/h2-9,12,18-19,22-23H,10-11,13-14H2,1H3/t18-,19-/m0/s1
InChIKeyDRDQDVIJKDZWDQ-OALUTQOASA-N
MW372.42 g/mol
LogP2.12
Rot. Bonds9

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

methyl 3-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]benzoate (PubChem CID 10451906) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is methyl 3-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]benzoate
PubChem CID10451906
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Namemethyl 3-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]benzoate
SMILESCOC(=O)c1cccc(CC[C@H](O)[C@H](CO)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H24O6/c1-26-20(24)17-9-5-8-15(12-17)10-11-19(23)18(13-22)21(25)27-14-16-6-3-2-4-7-16/h2-9,12,18-19,22-23H,10-11,13-14H2,1H3/t18-,19-/m0/s1
InChIKeyDRDQDVIJKDZWDQ-OALUTQOASA-N
XLogP2.12
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 3-[[3-[3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]phenyl]methyl]benzoate
CID 10367087
methyl 3-[(3S,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]benzoate
CID 10258249
methyl 3-[2-[3-[(3R,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzoate
CID 22610383
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
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
dimethyl 4-[2-[3-[(3R,4R)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzene-1,2-dicarboxylate
CID 10485371
methyl 3-[2-(4-phenylmethoxyphenyl)ethyl]benzoate
CID 175245532

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]benzoate?
The IUPAC name of methyl 3-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]benzoate (CID 10451906) is methyl 3-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]benzoate.
What is the SMILES notation for methyl 3-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]benzoate?
The canonical SMILES for methyl 3-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]benzoate is COC(=O)c1cccc(CC[C@H](O)[C@H](CO)C(=O)OCc2ccccc2)c1.
What is the InChIKey of methyl 3-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]benzoate?
The InChIKey is DRDQDVIJKDZWDQ-OALUTQOASA-N. The full InChI is InChI=1S/C21H24O6/c1-26-20(24)17-9-5-8-15(12-17)10-11-19(23)18(13-22)21(25)27-14-16-6-3-2-4-7-16/h2-9,12,18-19,22-23H,10-11,13-14H2,1H3/t18-,19-/m0/s1.
What are the key properties of methyl 3-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]benzoate?
methyl 3-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]benzoate has a molecular weight of 372.42 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]benzoate is sourced from PubChem (CID 10451906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).