[(2S,3R)-2-[(4-methoxyphenyl)methoxy]-1-oxo-5-phenylpentan-3-yl] formate

C20H22O5 — CID 162398518

IUPAC[(2S,3R)-2-[(4-methoxyphenyl)methoxy]-1-oxo-5-phenylpentan-3-yl] formate
SMILESCOc1ccc(CO[C@H](C=O)[C@@H](CCc2ccccc2)OC=O)cc1
InChIInChI=1S/C20H22O5/c1-23-18-10-7-17(8-11-18)14-24-20(13-21)19(25-15-22)12-9-16-5-3-2-4-6-16/h2-8,10-11,13,15,19-20H,9,12,14H2,1H3/t19-,20-/m1/s1
InChIKeyJPIWHSLIRICWNE-WOJBJXKFSA-N
MW342.39 g/mol
LogP2.95
Rot. Bonds11

About [(2S,3R)-2-[(4-methoxyphenyl)methoxy]-1-oxo-5-phenylpentan-3-yl] formate

[(2S,3R)-2-[(4-methoxyphenyl)methoxy]-1-oxo-5-phenylpentan-3-yl] formate (PubChem CID 162398518) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is [(2S,3R)-2-[(4-methoxyphenyl)methoxy]-1-oxo-5-phenylpentan-3-yl] formate.

Molecular Properties

Compound Name[(2S,3R)-2-[(4-methoxyphenyl)methoxy]-1-oxo-5-phenylpentan-3-yl] formate
PubChem CID162398518
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name[(2S,3R)-2-[(4-methoxyphenyl)methoxy]-1-oxo-5-phenylpentan-3-yl] formate
SMILESCOc1ccc(CO[C@H](C=O)[C@@H](CCc2ccccc2)OC=O)cc1
InChIInChI=1S/C20H22O5/c1-23-18-10-7-17(8-11-18)14-24-20(13-21)19(25-15-22)12-9-16-5-3-2-4-6-16/h2-8,10-11,13,15,19-20H,9,12,14H2,1H3/t19-,20-/m1/s1
InChIKeyJPIWHSLIRICWNE-WOJBJXKFSA-N
XLogP2.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R)-4,5,6-trihydroxy-3-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyhexanal
CID 174667133
(2R,3R)-2,3-bis(phenylmethoxy)pent-4-enal
CID 56926974
(E,2S,3R)-5-methoxy-2,3-bis(phenylmethoxy)pent-4-enal
CID 11313391
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
(2R)-2-[(4-methoxyphenyl)methoxy]propanal
CID 11138009
ethyl (4S,5R)-5-[(4-methoxyphenyl)methoxy]-3-oxo-7-phenyl-4-phenylmethoxyheptanoate
CID 23643610
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
ethyl (2S,3S)-2-(4-methoxyanilino)-4-oxo-3-phenylmethoxybutanoate
CID 11451165
(2S,3S)-3-methyl-2-phenylmethoxypentanal
CID 86607759
(2R,3R)-3-methoxy-3-phenyl-2-phenylmethoxypropanal
CID 52912809
(E,2S,3R)-2,3-bis(phenylmethoxy)hept-4-enal
CID 102023534
(2S,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 11118487

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[(4-methoxyphenyl)methoxy]-1-oxo-5-phenylpentan-3-yl] formate?
The IUPAC name of [(2S,3R)-2-[(4-methoxyphenyl)methoxy]-1-oxo-5-phenylpentan-3-yl] formate (CID 162398518) is [(2S,3R)-2-[(4-methoxyphenyl)methoxy]-1-oxo-5-phenylpentan-3-yl] formate.
What is the SMILES notation for [(2S,3R)-2-[(4-methoxyphenyl)methoxy]-1-oxo-5-phenylpentan-3-yl] formate?
The canonical SMILES for [(2S,3R)-2-[(4-methoxyphenyl)methoxy]-1-oxo-5-phenylpentan-3-yl] formate is COc1ccc(CO[C@H](C=O)[C@@H](CCc2ccccc2)OC=O)cc1.
What is the InChIKey of [(2S,3R)-2-[(4-methoxyphenyl)methoxy]-1-oxo-5-phenylpentan-3-yl] formate?
The InChIKey is JPIWHSLIRICWNE-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H22O5/c1-23-18-10-7-17(8-11-18)14-24-20(13-21)19(25-15-22)12-9-16-5-3-2-4-6-16/h2-8,10-11,13,15,19-20H,9,12,14H2,1H3/t19-,20-/m1/s1.
What are the key properties of [(2S,3R)-2-[(4-methoxyphenyl)methoxy]-1-oxo-5-phenylpentan-3-yl] formate?
[(2S,3R)-2-[(4-methoxyphenyl)methoxy]-1-oxo-5-phenylpentan-3-yl] formate has a molecular weight of 342.39 g/mol, XLogP of 2.95, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[(4-methoxyphenyl)methoxy]-1-oxo-5-phenylpentan-3-yl] formate is sourced from PubChem (CID 162398518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).