[2-(8,10-diphenyl-2,4-dioxa-9-thiaspiro[5.5]undecan-3-yl)-2-methylpropyl] 3-(4-hydroxy-3,5-dimethylphenyl)propanoate

C35H42O5S — CID 59929506

IUPAC[2-(8,10-diphenyl-2,4-dioxa-9-thiaspiro[5.5]undecan-3-yl)-2-methylpropyl] 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
SMILESCc1cc(CCC(=O)OCC(C)(C)C2OCC3(CO2)CC(c2ccccc2)SC(c2ccccc2)C3)cc(C)c1O
InChIInChI=1S/C35H42O5S/c1-24-17-26(18-25(2)32(24)37)15-16-31(36)38-21-34(3,4)33-39-22-35(23-40-33)19-29(27-11-7-5-8-12-27)41-30(20-35)28-13-9-6-10-14-28/h5-14,17-18,29-30,33,37H,15-16,19-23H2,1-4H3
InChIKeyZQLODDRZCVKYET-UHFFFAOYSA-N
MW574.78 g/mol
LogP7.88
Rot. Bonds8

About [2-(8,10-diphenyl-2,4-dioxa-9-thiaspiro[5.5]undecan-3-yl)-2-methylpropyl] 3-(4-hydroxy-3,5-dimethylphenyl)propanoate

[2-(8,10-diphenyl-2,4-dioxa-9-thiaspiro[5.5]undecan-3-yl)-2-methylpropyl] 3-(4-hydroxy-3,5-dimethylphenyl)propanoate (PubChem CID 59929506) has the molecular formula C35H42O5S and a molecular weight of 574.78 g/mol. Its IUPAC name is [2-(8,10-diphenyl-2,4-dioxa-9-thiaspiro[5.5]undecan-3-yl)-2-methylpropyl] 3-(4-hydroxy-3,5-dimethylphenyl)propanoate.

Molecular Properties

Compound Name[2-(8,10-diphenyl-2,4-dioxa-9-thiaspiro[5.5]undecan-3-yl)-2-methylpropyl] 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
PubChem CID59929506
Molecular FormulaC35H42O5S
Molecular Weight574.78 g/mol
Exact Mass574.28
IUPAC Name[2-(8,10-diphenyl-2,4-dioxa-9-thiaspiro[5.5]undecan-3-yl)-2-methylpropyl] 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
SMILESCc1cc(CCC(=O)OCC(C)(C)C2OCC3(CO2)CC(c2ccccc2)SC(c2ccccc2)C3)cc(C)c1O
InChIInChI=1S/C35H42O5S/c1-24-17-26(18-25(2)32(24)37)15-16-31(36)38-21-34(3,4)33-39-22-35(23-40-33)19-29(27-11-7-5-8-12-27)41-30(20-35)28-13-9-6-10-14-28/h5-14,17-18,29-30,33,37H,15-16,19-23H2,1-4H3
InChIKeyZQLODDRZCVKYET-UHFFFAOYSA-N
XLogP7.88
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.78
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[3-[1-[3-(3,5-dibenzyl-4-hydroxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3,5-dibenzyl-4-hydroxyphenyl)propanoate
CID 139677363
[2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 22950620
(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl 4-[3-[1-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-4-methylpentanoate
CID 20612928
(3,3-dihydroxy-2,2-dimethylpropyl) 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;[2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 161471446
[2-[3-[1-[3-(3-tert-butyl-5-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 59595674
[2-[9-[1-[3-(3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxybenzoate
CID 118443352
[2-[3-[1-[3-[3-tert-butyl-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-[3-tert-butyl-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoate
CID 139646374
4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2,6-ditert-butylphenol;cumene;[2-[3-[1-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 159689646
4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2,6-ditert-butylphenol;cumene;[2-[3-[1-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;toluene
CID 160942096
[2-[3-[1-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 118136778
[2-[3-[1-[3-[4-hydroxy-3-(2-methylbutan-2-yl)phenyl]propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-[4-hydroxy-3-(2-methylbutan-2-yl)phenyl]propanoate
CID 139646376
[2-[3-[1-[3-(2-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(2-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 70223273

Frequently Asked Questions

What is the IUPAC name of [2-(8,10-diphenyl-2,4-dioxa-9-thiaspiro[5.5]undecan-3-yl)-2-methylpropyl] 3-(4-hydroxy-3,5-dimethylphenyl)propanoate?
The IUPAC name of [2-(8,10-diphenyl-2,4-dioxa-9-thiaspiro[5.5]undecan-3-yl)-2-methylpropyl] 3-(4-hydroxy-3,5-dimethylphenyl)propanoate (CID 59929506) is [2-(8,10-diphenyl-2,4-dioxa-9-thiaspiro[5.5]undecan-3-yl)-2-methylpropyl] 3-(4-hydroxy-3,5-dimethylphenyl)propanoate.
What is the SMILES notation for [2-(8,10-diphenyl-2,4-dioxa-9-thiaspiro[5.5]undecan-3-yl)-2-methylpropyl] 3-(4-hydroxy-3,5-dimethylphenyl)propanoate?
The canonical SMILES for [2-(8,10-diphenyl-2,4-dioxa-9-thiaspiro[5.5]undecan-3-yl)-2-methylpropyl] 3-(4-hydroxy-3,5-dimethylphenyl)propanoate is Cc1cc(CCC(=O)OCC(C)(C)C2OCC3(CO2)CC(c2ccccc2)SC(c2ccccc2)C3)cc(C)c1O.
What is the InChIKey of [2-(8,10-diphenyl-2,4-dioxa-9-thiaspiro[5.5]undecan-3-yl)-2-methylpropyl] 3-(4-hydroxy-3,5-dimethylphenyl)propanoate?
The InChIKey is ZQLODDRZCVKYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42O5S/c1-24-17-26(18-25(2)32(24)37)15-16-31(36)38-21-34(3,4)33-39-22-35(23-40-33)19-29(27-11-7-5-8-12-27)41-30(20-35)28-13-9-6-10-14-28/h5-14,17-18,29-30,33,37H,15-16,19-23H2,1-4H3.
What are the key properties of [2-(8,10-diphenyl-2,4-dioxa-9-thiaspiro[5.5]undecan-3-yl)-2-methylpropyl] 3-(4-hydroxy-3,5-dimethylphenyl)propanoate?
[2-(8,10-diphenyl-2,4-dioxa-9-thiaspiro[5.5]undecan-3-yl)-2-methylpropyl] 3-(4-hydroxy-3,5-dimethylphenyl)propanoate has a molecular weight of 574.78 g/mol, XLogP of 7.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(8,10-diphenyl-2,4-dioxa-9-thiaspiro[5.5]undecan-3-yl)-2-methylpropyl] 3-(4-hydroxy-3,5-dimethylphenyl)propanoate is sourced from PubChem (CID 59929506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).