4-[3-hydroxy-4-(2,3,10-trimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl)butanoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one

C25H35NO7S — CID 165366298

IUPAC4-[3-hydroxy-4-(2,3,10-trimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl)butanoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
SMILESCOc1ccc(CN2C(=O)SCC2C(=O)CC(O)CC2CCC(C)C3(O2)OC(C)C(C)O3)cc1
InChIInChI=1S/C25H35NO7S/c1-15-5-8-21(33-25(15)31-16(2)17(3)32-25)11-19(27)12-23(28)22-14-34-24(29)26(22)13-18-6-9-20(30-4)10-7-18/h6-7,9-10,15-17,19,21-22,27H,5,8,11-14H2,1-4H3
InChIKeyVMLZSSJCDHCOJG-UHFFFAOYSA-N
MW493.62 g/mol
LogP3.74
Rot. Bonds8

About 4-[3-hydroxy-4-(2,3,10-trimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl)butanoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one

4-[3-hydroxy-4-(2,3,10-trimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl)butanoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one (PubChem CID 165366298) has the molecular formula C25H35NO7S and a molecular weight of 493.62 g/mol. Its IUPAC name is 4-[3-hydroxy-4-(2,3,10-trimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl)butanoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name4-[3-hydroxy-4-(2,3,10-trimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl)butanoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
PubChem CID165366298
Molecular FormulaC25H35NO7S
Molecular Weight493.62 g/mol
Exact Mass493.21
IUPAC Name4-[3-hydroxy-4-(2,3,10-trimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl)butanoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
SMILESCOc1ccc(CN2C(=O)SCC2C(=O)CC(O)CC2CCC(C)C3(O2)OC(C)C(C)O3)cc1
InChIInChI=1S/C25H35NO7S/c1-15-5-8-21(33-25(15)31-16(2)17(3)32-25)11-19(27)12-23(28)22-14-34-24(29)26(22)13-18-6-9-20(30-4)10-7-18/h6-7,9-10,15-17,19,21-22,27H,5,8,11-14H2,1-4H3
InChIKeyVMLZSSJCDHCOJG-UHFFFAOYSA-N
XLogP3.74
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3-hydroxy-4-(2,3,10-trimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl)butanoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one with MolForge

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Related Compounds

4-[(2R,4R,6R)-6-ethyl-2,4-dihydroxyoxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
CID 67438974
[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-(2-phenylethyl)oxan-4-yl] 3-methylbut-2-enoate
CID 59644063
4-[(2R,4R,6R)-4-hydroxy-2-methoxy-6-(2-phenylethyl)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
CID 67438942
(4R)-4-[(E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8-methylundec-2-en-9-ynoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
CID 11272531
(4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 96663913
(4S,5S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 129249020
(4R)-4-[(2R,4S,6R)-2,4-dihydroxy-6-[(3S)-3-methylhex-4-ynyl]oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
CID 11316445
[2-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pent-4-enyloxan-4-yl] hept-6-enoate
CID 67439039
(3S)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-3-methylpiperidin-2-one
CID 139805560
(4R)-4-[(1R,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadecan-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
CID 59644041
(4R)-4-[(1R)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 90423794
4-(1-hydroxyethyl)-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 146157496

Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-4-(2,3,10-trimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl)butanoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?
The IUPAC name of 4-[3-hydroxy-4-(2,3,10-trimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl)butanoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one (CID 165366298) is 4-[3-hydroxy-4-(2,3,10-trimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl)butanoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one.
What is the SMILES notation for 4-[3-hydroxy-4-(2,3,10-trimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl)butanoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?
The canonical SMILES for 4-[3-hydroxy-4-(2,3,10-trimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl)butanoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one is COc1ccc(CN2C(=O)SCC2C(=O)CC(O)CC2CCC(C)C3(O2)OC(C)C(C)O3)cc1.
What is the InChIKey of 4-[3-hydroxy-4-(2,3,10-trimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl)butanoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?
The InChIKey is VMLZSSJCDHCOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO7S/c1-15-5-8-21(33-25(15)31-16(2)17(3)32-25)11-19(27)12-23(28)22-14-34-24(29)26(22)13-18-6-9-20(30-4)10-7-18/h6-7,9-10,15-17,19,21-22,27H,5,8,11-14H2,1-4H3.
What are the key properties of 4-[3-hydroxy-4-(2,3,10-trimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl)butanoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?
4-[3-hydroxy-4-(2,3,10-trimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl)butanoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one has a molecular weight of 493.62 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxy-4-(2,3,10-trimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl)butanoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 165366298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).