tert-butyl (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-propylnonadec-4-enoate

C45H65F2NO5S — CID 90060355

IUPACtert-butyl (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-propylnonadec-4-enoate
SMILESCCCCCCCC(F)(F)CCCCCC/C=C/[C@H](C(=O)N1C(=S)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C)[C@@](O)(CCC)C(=O)OC(C)(C)C
InChIInChI=1S/C45H65F2NO5S/c1-8-10-11-15-24-32-43(46,47)33-25-16-13-12-14-23-30-37(44(51,31-9-2)40(50)52-42(5,6)7)39(49)48-38(34(3)4)45(53-41(48)54,35-26-19-17-20-27-35)36-28-21-18-22-29-36/h17-23,26-30,34,37-38,51H,8-16,24-25,31-33H2,1-7H3/b30-23+/t37-,38+,44+/m1/s1
InChIKeyNFAMBANITDQQDN-WWAXMRBASA-N
MW770.08 g/mol
LogP11.48
Rot. Bonds22

About tert-butyl (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-propylnonadec-4-enoate

tert-butyl (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-propylnonadec-4-enoate (PubChem CID 90060355) has the molecular formula C45H65F2NO5S and a molecular weight of 770.08 g/mol. Its IUPAC name is tert-butyl (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-propylnonadec-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-propylnonadec-4-enoate
PubChem CID90060355
Molecular FormulaC45H65F2NO5S
Molecular Weight770.08 g/mol
Exact Mass769.46
IUPAC Nametert-butyl (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-propylnonadec-4-enoate
SMILESCCCCCCCC(F)(F)CCCCCC/C=C/[C@H](C(=O)N1C(=S)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C)[C@@](O)(CCC)C(=O)OC(C)(C)C
InChIInChI=1S/C45H65F2NO5S/c1-8-10-11-15-24-32-43(46,47)33-25-16-13-12-14-23-30-37(44(51,31-9-2)40(50)52-42(5,6)7)39(49)48-38(34(3)4)45(53-41(48)54,35-26-19-17-20-27-35)36-28-21-18-22-29-36/h17-23,26-30,34,37-38,51H,8-16,24-25,31-33H2,1-7H3/b30-23+/t37-,38+,44+/m1/s1
InChIKeyNFAMBANITDQQDN-WWAXMRBASA-N
XLogP11.48
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.08
LogP ≤ 511.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-propylnonadec-4-enoate?
The IUPAC name of tert-butyl (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-propylnonadec-4-enoate (CID 90060355) is tert-butyl (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-propylnonadec-4-enoate.
What is the SMILES notation for tert-butyl (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-propylnonadec-4-enoate?
The canonical SMILES for tert-butyl (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-propylnonadec-4-enoate is CCCCCCCC(F)(F)CCCCCC/C=C/[C@H](C(=O)N1C(=S)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C)[C@@](O)(CCC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-propylnonadec-4-enoate?
The InChIKey is NFAMBANITDQQDN-WWAXMRBASA-N. The full InChI is InChI=1S/C45H65F2NO5S/c1-8-10-11-15-24-32-43(46,47)33-25-16-13-12-14-23-30-37(44(51,31-9-2)40(50)52-42(5,6)7)39(49)48-38(34(3)4)45(53-41(48)54,35-26-19-17-20-27-35)36-28-21-18-22-29-36/h17-23,26-30,34,37-38,51H,8-16,24-25,31-33H2,1-7H3/b30-23+/t37-,38+,44+/m1/s1.
What are the key properties of tert-butyl (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-propylnonadec-4-enoate?
tert-butyl (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-propylnonadec-4-enoate has a molecular weight of 770.08 g/mol, XLogP of 11.48, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-propylnonadec-4-enoate is sourced from PubChem (CID 90060355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).