ethyl (2S)-4-(4-methoxyphenyl)-2-[(7R)-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl]butanoate

C21H28O6 — CID 143474558

IUPACethyl (2S)-4-(4-methoxyphenyl)-2-[(7R)-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl]butanoate
SMILESCCOC(=O)[C@@H](CCc1ccc(OC)cc1)[C@H]1CC2(CCC1=O)OCCO2
InChIInChI=1S/C21H28O6/c1-3-25-20(23)17(9-6-15-4-7-16(24-2)8-5-15)18-14-21(11-10-19(18)22)26-12-13-27-21/h4-5,7-8,17-18H,3,6,9-14H2,1-2H3/t17-,18+/m0/s1
InChIKeyJTPQGPVGDHCLDX-ZWKOTPCHSA-N
MW376.45 g/mol
LogP2.92
Rot. Bonds7

About ethyl (2S)-4-(4-methoxyphenyl)-2-[(7R)-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl]butanoate

ethyl (2S)-4-(4-methoxyphenyl)-2-[(7R)-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl]butanoate (PubChem CID 143474558) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is ethyl (2S)-4-(4-methoxyphenyl)-2-[(7R)-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl]butanoate.

Molecular Properties

Compound Nameethyl (2S)-4-(4-methoxyphenyl)-2-[(7R)-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl]butanoate
PubChem CID143474558
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Nameethyl (2S)-4-(4-methoxyphenyl)-2-[(7R)-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl]butanoate
SMILESCCOC(=O)[C@@H](CCc1ccc(OC)cc1)[C@H]1CC2(CCC1=O)OCCO2
InChIInChI=1S/C21H28O6/c1-3-25-20(23)17(9-6-15-4-7-16(24-2)8-5-15)18-14-21(11-10-19(18)22)26-12-13-27-21/h4-5,7-8,17-18H,3,6,9-14H2,1-2H3/t17-,18+/m0/s1
InChIKeyJTPQGPVGDHCLDX-ZWKOTPCHSA-N
XLogP2.92
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-4-(4-methoxyphenyl)-2-[(7R)-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl]butanoate with MolForge

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Related Compounds

ethyl (2R)-2-hydroxy-4-(4-methoxyphenyl)butanoate
CID 102317664
ethyl 2-hydroxy-5-(4-methoxyphenyl)-3-methylpentanoate
CID 66289830
methyl (8-oxo-1,4-dioxaspiro[4.5]decan-7-yl) carbonate
CID 134867325
ethyl (3R)-3-hydroxy-5-(4-methoxyphenyl)pentanoate
CID 10015086
ethyl (2S)-2-(4-methoxyanilino)-2-[(3S)-4-oxooxan-3-yl]acetate
CID 16730295
ethyl 2-[4-(4-methoxyphenyl)butan-2-ylamino]-2-oxoacetate
CID 54351907
ethyl 3-(fluoromethyl)-5-(4-methoxyphenyl)pentanoate
CID 159573119
ethyl 4-(4-methoxyphenyl)-2-(4-methylbenzoyl)butanoate
CID 118440277
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(4-methoxyphenyl)ethyl]-2-oxoacetamide
CID 108985514
ethyl (2S)-2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-(4-methoxyanilino)acetate
CID 102320364
ethyl 4-[2-(4-methoxyphenyl)ethyl]-6-methylheptanoate
CID 11472279
(5S)-5-(4-acetylpiperazine-1-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one
CID 26334745

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-(4-methoxyphenyl)-2-[(7R)-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl]butanoate?
The IUPAC name of ethyl (2S)-4-(4-methoxyphenyl)-2-[(7R)-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl]butanoate (CID 143474558) is ethyl (2S)-4-(4-methoxyphenyl)-2-[(7R)-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl]butanoate.
What is the SMILES notation for ethyl (2S)-4-(4-methoxyphenyl)-2-[(7R)-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl]butanoate?
The canonical SMILES for ethyl (2S)-4-(4-methoxyphenyl)-2-[(7R)-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl]butanoate is CCOC(=O)[C@@H](CCc1ccc(OC)cc1)[C@H]1CC2(CCC1=O)OCCO2.
What is the InChIKey of ethyl (2S)-4-(4-methoxyphenyl)-2-[(7R)-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl]butanoate?
The InChIKey is JTPQGPVGDHCLDX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H28O6/c1-3-25-20(23)17(9-6-15-4-7-16(24-2)8-5-15)18-14-21(11-10-19(18)22)26-12-13-27-21/h4-5,7-8,17-18H,3,6,9-14H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of ethyl (2S)-4-(4-methoxyphenyl)-2-[(7R)-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl]butanoate?
ethyl (2S)-4-(4-methoxyphenyl)-2-[(7R)-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl]butanoate has a molecular weight of 376.45 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-(4-methoxyphenyl)-2-[(7R)-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl]butanoate is sourced from PubChem (CID 143474558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).