10-tert-butyl-3-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one

C22H30O3S — CID 141085314

IUPAC10-tert-butyl-3-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one
SMILESCc1ccc(C)c(SC2=C(O)CC3(CCCC(C(C)(C)C)C3)OC2=O)c1
InChIInChI=1S/C22H30O3S/c1-14-8-9-15(2)18(11-14)26-19-17(23)13-22(25-20(19)24)10-6-7-16(12-22)21(3,4)5/h8-9,11,16,23H,6-7,10,12-13H2,1-5H3
InChIKeyRZHFPNGFOQIZEW-UHFFFAOYSA-N
MW374.55 g/mol
LogP6.09
Rot. Bonds2

About 10-tert-butyl-3-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one

10-tert-butyl-3-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one (PubChem CID 141085314) has the molecular formula C22H30O3S and a molecular weight of 374.55 g/mol. Its IUPAC name is 10-tert-butyl-3-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one.

Molecular Properties

Compound Name10-tert-butyl-3-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one
PubChem CID141085314
Molecular FormulaC22H30O3S
Molecular Weight374.55 g/mol
Exact Mass374.19
IUPAC Name10-tert-butyl-3-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one
SMILESCc1ccc(C)c(SC2=C(O)CC3(CCCC(C(C)(C)C)C3)OC2=O)c1
InChIInChI=1S/C22H30O3S/c1-14-8-9-15(2)18(11-14)26-19-17(23)13-22(25-20(19)24)10-6-7-16(12-22)21(3,4)5/h8-9,11,16,23H,6-7,10,12-13H2,1-5H3
InChIKeyRZHFPNGFOQIZEW-UHFFFAOYSA-N
XLogP6.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.55
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-tert-butyl-3-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one?
The IUPAC name of 10-tert-butyl-3-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one (CID 141085314) is 10-tert-butyl-3-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one.
What is the SMILES notation for 10-tert-butyl-3-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one?
The canonical SMILES for 10-tert-butyl-3-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one is Cc1ccc(C)c(SC2=C(O)CC3(CCCC(C(C)(C)C)C3)OC2=O)c1.
What is the InChIKey of 10-tert-butyl-3-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one?
The InChIKey is RZHFPNGFOQIZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O3S/c1-14-8-9-15(2)18(11-14)26-19-17(23)13-22(25-20(19)24)10-6-7-16(12-22)21(3,4)5/h8-9,11,16,23H,6-7,10,12-13H2,1-5H3.
What are the key properties of 10-tert-butyl-3-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one?
10-tert-butyl-3-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one has a molecular weight of 374.55 g/mol, XLogP of 6.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-tert-butyl-3-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one is sourced from PubChem (CID 141085314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).