ethyl (4S,5R)-5-[(4-methoxyphenyl)methoxy]-3-oxo-7-phenyl-4-phenylmethoxyheptanoate

C30H34O6 — CID 23643610

IUPACethyl (4S,5R)-5-[(4-methoxyphenyl)methoxy]-3-oxo-7-phenyl-4-phenylmethoxyheptanoate
SMILESCCOC(=O)CC(=O)[C@@H](OCc1ccccc1)[C@@H](CCc1ccccc1)OCc1ccc(OC)cc1
InChIInChI=1S/C30H34O6/c1-3-34-29(32)20-27(31)30(36-22-24-12-8-5-9-13-24)28(19-16-23-10-6-4-7-11-23)35-21-25-14-17-26(33-2)18-15-25/h4-15,17-18,28,30H,3,16,19-22H2,1-2H3/t28-,30-/m1/s1
InChIKeyPXJQGHDHGNAPAT-PQHLKRTFSA-N
MW490.60 g/mol
LogP5.32
Rot. Bonds15

About ethyl (4S,5R)-5-[(4-methoxyphenyl)methoxy]-3-oxo-7-phenyl-4-phenylmethoxyheptanoate

ethyl (4S,5R)-5-[(4-methoxyphenyl)methoxy]-3-oxo-7-phenyl-4-phenylmethoxyheptanoate (PubChem CID 23643610) has the molecular formula C30H34O6 and a molecular weight of 490.60 g/mol. Its IUPAC name is ethyl (4S,5R)-5-[(4-methoxyphenyl)methoxy]-3-oxo-7-phenyl-4-phenylmethoxyheptanoate.

Molecular Properties

Compound Nameethyl (4S,5R)-5-[(4-methoxyphenyl)methoxy]-3-oxo-7-phenyl-4-phenylmethoxyheptanoate
PubChem CID23643610
Molecular FormulaC30H34O6
Molecular Weight490.60 g/mol
Exact Mass490.24
IUPAC Nameethyl (4S,5R)-5-[(4-methoxyphenyl)methoxy]-3-oxo-7-phenyl-4-phenylmethoxyheptanoate
SMILESCCOC(=O)CC(=O)[C@@H](OCc1ccccc1)[C@@H](CCc1ccccc1)OCc1ccc(OC)cc1
InChIInChI=1S/C30H34O6/c1-3-34-29(32)20-27(31)30(36-22-24-12-8-5-9-13-24)28(19-16-23-10-6-4-7-11-23)35-21-25-14-17-26(33-2)18-15-25/h4-15,17-18,28,30H,3,16,19-22H2,1-2H3/t28-,30-/m1/s1
InChIKeyPXJQGHDHGNAPAT-PQHLKRTFSA-N
XLogP5.32
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-3-hydroxy-5-(4-methoxyphenyl)pentanoate
CID 10015086
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
ethyl 3-(fluoromethyl)-5-(4-methoxyphenyl)pentanoate
CID 159573119
[(2S,3R)-2-[(4-methoxyphenyl)methoxy]-1-oxo-5-phenylpentan-3-yl] formate
CID 162398518
ethyl (2R)-2-hydroxy-4-(4-methoxyphenyl)butanoate
CID 102317664
diethyl 3-phenylmethoxypentanedioate
CID 73212048
ethyl 2-[2-[(4-methoxyphenyl)methoxy]phenyl]acetate
CID 11974612
ethyl 2-[(4-methoxyphenyl)methoxy]butanoate
CID 64663670
(4S,5R)-5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylmethoxyhexanamide
CID 135020165
ethyl 2-[4-(4-methoxyphenyl)butan-2-ylamino]-2-oxoacetate
CID 54351907
ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 68727772
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-5-[(4-methoxyphenyl)methoxy]-3-oxo-7-phenyl-4-phenylmethoxyheptanoate?
The IUPAC name of ethyl (4S,5R)-5-[(4-methoxyphenyl)methoxy]-3-oxo-7-phenyl-4-phenylmethoxyheptanoate (CID 23643610) is ethyl (4S,5R)-5-[(4-methoxyphenyl)methoxy]-3-oxo-7-phenyl-4-phenylmethoxyheptanoate.
What is the SMILES notation for ethyl (4S,5R)-5-[(4-methoxyphenyl)methoxy]-3-oxo-7-phenyl-4-phenylmethoxyheptanoate?
The canonical SMILES for ethyl (4S,5R)-5-[(4-methoxyphenyl)methoxy]-3-oxo-7-phenyl-4-phenylmethoxyheptanoate is CCOC(=O)CC(=O)[C@@H](OCc1ccccc1)[C@@H](CCc1ccccc1)OCc1ccc(OC)cc1.
What is the InChIKey of ethyl (4S,5R)-5-[(4-methoxyphenyl)methoxy]-3-oxo-7-phenyl-4-phenylmethoxyheptanoate?
The InChIKey is PXJQGHDHGNAPAT-PQHLKRTFSA-N. The full InChI is InChI=1S/C30H34O6/c1-3-34-29(32)20-27(31)30(36-22-24-12-8-5-9-13-24)28(19-16-23-10-6-4-7-11-23)35-21-25-14-17-26(33-2)18-15-25/h4-15,17-18,28,30H,3,16,19-22H2,1-2H3/t28-,30-/m1/s1.
What are the key properties of ethyl (4S,5R)-5-[(4-methoxyphenyl)methoxy]-3-oxo-7-phenyl-4-phenylmethoxyheptanoate?
ethyl (4S,5R)-5-[(4-methoxyphenyl)methoxy]-3-oxo-7-phenyl-4-phenylmethoxyheptanoate has a molecular weight of 490.60 g/mol, XLogP of 5.32, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-5-[(4-methoxyphenyl)methoxy]-3-oxo-7-phenyl-4-phenylmethoxyheptanoate is sourced from PubChem (CID 23643610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).