5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutyl]oxolan-2-one

C33H45F2NO6SSi — CID 161476811

IUPAC5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutyl]oxolan-2-one
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(C3CCC(=O)O3)CC(C)(OCOCC[Si](C)(C)C)C2)cc1F
InChIInChI=1S/C33H45F2NO6SSi/c1-23-11-12-29(24-9-7-6-8-10-24)43(38,39)36(23)19-25-17-28(35)26(18-27(25)34)33(30-13-14-31(37)42-30)20-32(2,21-33)41-22-40-15-16-44(3,4)5/h6-10,17-18,23,29-30H,11-16,19-22H2,1-5H3/t23-,29+,30?,32?,33?/m0/s1
InChIKeyZDGBVOLFYIMDCF-HVLGGUEQSA-N
MW649.87 g/mol
LogP6.84
Rot. Bonds11

About 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutyl]oxolan-2-one

5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutyl]oxolan-2-one (PubChem CID 161476811) has the molecular formula C33H45F2NO6SSi and a molecular weight of 649.87 g/mol. Its IUPAC name is 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutyl]oxolan-2-one.

Molecular Properties

Compound Name5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutyl]oxolan-2-one
PubChem CID161476811
Molecular FormulaC33H45F2NO6SSi
Molecular Weight649.87 g/mol
Exact Mass649.27
IUPAC Name5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutyl]oxolan-2-one
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(C3CCC(=O)O3)CC(C)(OCOCC[Si](C)(C)C)C2)cc1F
InChIInChI=1S/C33H45F2NO6SSi/c1-23-11-12-29(24-9-7-6-8-10-24)43(38,39)36(23)19-25-17-28(35)26(18-27(25)34)33(30-13-14-31(37)42-30)20-32(2,21-33)41-22-40-15-16-44(3,4)5/h6-10,17-18,23,29-30H,11-16,19-22H2,1-5H3/t23-,29+,30?,32?,33?/m0/s1
InChIKeyZDGBVOLFYIMDCF-HVLGGUEQSA-N
XLogP6.84
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.87
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutyl]oxolan-2-one?
The IUPAC name of 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutyl]oxolan-2-one (CID 161476811) is 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutyl]oxolan-2-one.
What is the SMILES notation for 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutyl]oxolan-2-one?
The canonical SMILES for 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutyl]oxolan-2-one is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(C3CCC(=O)O3)CC(C)(OCOCC[Si](C)(C)C)C2)cc1F.
What is the InChIKey of 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutyl]oxolan-2-one?
The InChIKey is ZDGBVOLFYIMDCF-HVLGGUEQSA-N. The full InChI is InChI=1S/C33H45F2NO6SSi/c1-23-11-12-29(24-9-7-6-8-10-24)43(38,39)36(23)19-25-17-28(35)26(18-27(25)34)33(30-13-14-31(37)42-30)20-32(2,21-33)41-22-40-15-16-44(3,4)5/h6-10,17-18,23,29-30H,11-16,19-22H2,1-5H3/t23-,29+,30?,32?,33?/m0/s1.
What are the key properties of 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutyl]oxolan-2-one?
5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutyl]oxolan-2-one has a molecular weight of 649.87 g/mol, XLogP of 6.84, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutyl]oxolan-2-one is sourced from PubChem (CID 161476811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).