8-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-ol

C26H31F2NO5S — CID 118232545

IUPAC8-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-ol
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(O)CCC3(CC2)OCCO3)cc1F
InChIInChI=1S/C26H31F2NO5S/c1-18-7-8-24(19-5-3-2-4-6-19)35(31,32)29(18)17-20-15-23(28)21(16-22(20)27)25(30)9-11-26(12-10-25)33-13-14-34-26/h2-6,15-16,18,24,30H,7-14,17H2,1H3/t18-,24+/m0/s1
InChIKeyJLZYLIDDRKXRIW-MHECFPHRSA-N
MW507.60 g/mol
LogP4.52
Rot. Bonds4

About 8-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-ol

8-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-ol (PubChem CID 118232545) has the molecular formula C26H31F2NO5S and a molecular weight of 507.60 g/mol. Its IUPAC name is 8-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-ol.

Molecular Properties

Compound Name8-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-ol
PubChem CID118232545
Molecular FormulaC26H31F2NO5S
Molecular Weight507.60 g/mol
Exact Mass507.19
IUPAC Name8-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-ol
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(O)CCC3(CC2)OCCO3)cc1F
InChIInChI=1S/C26H31F2NO5S/c1-18-7-8-24(19-5-3-2-4-6-19)35(31,32)29(18)17-20-15-23(28)21(16-22(20)27)25(30)9-11-26(12-10-25)33-13-14-34-26/h2-6,15-16,18,24,30H,7-14,17H2,1H3/t18-,24+/m0/s1
InChIKeyJLZYLIDDRKXRIW-MHECFPHRSA-N
XLogP4.52
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-ol with MolForge

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Related Compounds

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CID 118225297
CID 118232471
CID 118232471
CID 118232598
CID 118232598
CID 118232603
CID 118232603
CID 118232719
CID 118232719
CID 118232762
CID 118232762
CID 121432470
CID 121432470
CID 123189344
CID 123189344

Frequently Asked Questions

What is the IUPAC name of 8-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-ol?
The IUPAC name of 8-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-ol (CID 118232545) is 8-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-ol.
What is the SMILES notation for 8-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-ol?
The canonical SMILES for 8-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-ol is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(O)CCC3(CC2)OCCO3)cc1F.
What is the InChIKey of 8-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-ol?
The InChIKey is JLZYLIDDRKXRIW-MHECFPHRSA-N. The full InChI is InChI=1S/C26H31F2NO5S/c1-18-7-8-24(19-5-3-2-4-6-19)35(31,32)29(18)17-20-15-23(28)21(16-22(20)27)25(30)9-11-26(12-10-25)33-13-14-34-26/h2-6,15-16,18,24,30H,7-14,17H2,1H3/t18-,24+/m0/s1.
What are the key properties of 8-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-ol?
8-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-ol has a molecular weight of 507.60 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-ol is sourced from PubChem (CID 118232545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).