3,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]oxiran-2-one;(2,2,6,6-tetramethylthian-4-yl) acetate

C43H66O6S — CID 19982997

IUPAC3,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]oxiran-2-one;(2,2,6,6-tetramethylthian-4-yl) acetate
SMILESCC(=O)OC1CC(C)(C)SC(C)(C)C1.CC(C)(C)c1cc(CC2(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)OC2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C32H46O4.C11H20O2S/c1-28(2,3)21-13-19(14-22(25(21)33)29(4,5)6)17-32(27(35)36-32)18-20-15-23(30(7,8)9)26(34)24(16-20)31(10,11)12;1-8(12)13-9-6-10(2,3)14-11(4,5)7-9/h13-16,33-34H,17-18H2,1-12H3;9H,6-7H2,1-5H3
InChIKeyHNHBMKCDTZJKRN-UHFFFAOYSA-N
MW711.06 g/mol
LogP10.37
Rot. Bonds5

About 3,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]oxiran-2-one;(2,2,6,6-tetramethylthian-4-yl) acetate

3,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]oxiran-2-one;(2,2,6,6-tetramethylthian-4-yl) acetate (PubChem CID 19982997) has the molecular formula C43H66O6S and a molecular weight of 711.06 g/mol. Its IUPAC name is 3,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]oxiran-2-one;(2,2,6,6-tetramethylthian-4-yl) acetate.

Molecular Properties

Compound Name3,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]oxiran-2-one;(2,2,6,6-tetramethylthian-4-yl) acetate
PubChem CID19982997
Molecular FormulaC43H66O6S
Molecular Weight711.06 g/mol
Exact Mass710.46
IUPAC Name3,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]oxiran-2-one;(2,2,6,6-tetramethylthian-4-yl) acetate
SMILESCC(=O)OC1CC(C)(C)SC(C)(C)C1.CC(C)(C)c1cc(CC2(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)OC2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C32H46O4.C11H20O2S/c1-28(2,3)21-13-19(14-22(25(21)33)29(4,5)6)17-32(27(35)36-32)18-20-15-23(30(7,8)9)26(34)24(16-20)31(10,11)12;1-8(12)13-9-6-10(2,3)14-11(4,5)7-9/h13-16,33-34H,17-18H2,1-12H3;9H,6-7H2,1-5H3
InChIKeyHNHBMKCDTZJKRN-UHFFFAOYSA-N
XLogP10.37
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.06
LogP ≤ 510.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]oxiran-2-one;(2,2,6,6-tetramethylthian-4-yl) acetate?
The IUPAC name of 3,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]oxiran-2-one;(2,2,6,6-tetramethylthian-4-yl) acetate (CID 19982997) is 3,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]oxiran-2-one;(2,2,6,6-tetramethylthian-4-yl) acetate.
What is the SMILES notation for 3,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]oxiran-2-one;(2,2,6,6-tetramethylthian-4-yl) acetate?
The canonical SMILES for 3,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]oxiran-2-one;(2,2,6,6-tetramethylthian-4-yl) acetate is CC(=O)OC1CC(C)(C)SC(C)(C)C1.CC(C)(C)c1cc(CC2(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)OC2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 3,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]oxiran-2-one;(2,2,6,6-tetramethylthian-4-yl) acetate?
The InChIKey is HNHBMKCDTZJKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O4.C11H20O2S/c1-28(2,3)21-13-19(14-22(25(21)33)29(4,5)6)17-32(27(35)36-32)18-20-15-23(30(7,8)9)26(34)24(16-20)31(10,11)12;1-8(12)13-9-6-10(2,3)14-11(4,5)7-9/h13-16,33-34H,17-18H2,1-12H3;9H,6-7H2,1-5H3.
What are the key properties of 3,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]oxiran-2-one;(2,2,6,6-tetramethylthian-4-yl) acetate?
3,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]oxiran-2-one;(2,2,6,6-tetramethylthian-4-yl) acetate has a molecular weight of 711.06 g/mol, XLogP of 10.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]oxiran-2-one;(2,2,6,6-tetramethylthian-4-yl) acetate is sourced from PubChem (CID 19982997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).