8-[3-fluoro-4-[[(3S,6R)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile

C28H35FN2O4S — CID 129136800

About 8-[3-fluoro-4-[[(3S,6R)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile

8-[3-fluoro-4-[[(3S,6R)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile (PubChem CID 129136800) has the molecular formula C28H35FN2O4S and a molecular weight of 514.66 g/mol. Its IUPAC name is 8-[3-fluoro-4-[[(3S,6R)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile.

Molecular Properties

• Compound Name: 8-[3-fluoro-4-[[(3S,6R)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
• PubChem CID: 129136800
• Molecular Formula: C28H35FN2O4S
• Molecular Weight: 514.66 g/mol
• Exact Mass: 514.23
• IUPAC Name: 8-[3-fluoro-4-[[(3S,6R)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
• SMILES: C=C(/C=C\C=C/C)[C@H]1CC[C@H](C)N(Cc2ccc(C3(C#N)CCC4(CC3)OCCO4)cc2F)S1(=O)=O
• InChI: InChI=1S/C28H35FN2O4S/c1-4-5-6-7-21(2)26-11-8-22(3)31(36(26,32)33)19-23-9-10-24(18-25(23)29)27(20-30)12-14-28(15-13-27)34-16-17-35-28/h4-7,9-10,18,22,26H,2,8,11-17,19H2,1,3H3/b5-4-,7-6-/t22-,26+/m0/s1
• InChIKey: AXFNGOYQGBIAMG-PNDUOXMDSA-N
• XLogP: 5.28
• TPSA: 79.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.66
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[3-fluoro-4-[[(3S,6R)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile?

The IUPAC name of 8-[3-fluoro-4-[[(3S,6R)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile (CID 129136800) is 8-[3-fluoro-4-[[(3S,6R)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile.

What is the SMILES notation for 8-[3-fluoro-4-[[(3S,6R)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile?

The canonical SMILES for 8-[3-fluoro-4-[[(3S,6R)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile is C=C(/C=C\C=C/C)[C@H]1CC[C@H](C)N(Cc2ccc(C3(C#N)CCC4(CC3)OCCO4)cc2F)S1(=O)=O.

What is the InChIKey of 8-[3-fluoro-4-[[(3S,6R)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile?

The InChIKey is AXFNGOYQGBIAMG-PNDUOXMDSA-N. The full InChI is InChI=1S/C28H35FN2O4S/c1-4-5-6-7-21(2)26-11-8-22(3)31(36(26,32)33)19-23-9-10-24(18-25(23)29)27(20-30)12-14-28(15-13-27)34-16-17-35-28/h4-7,9-10,18,22,26H,2,8,11-17,19H2,1,3H3/b5-4-,7-6-/t22-,26+/m0/s1.

What are the key properties of 8-[3-fluoro-4-[[(3S,6R)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile?

8-[3-fluoro-4-[[(3S,6R)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile has a molecular weight of 514.66 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-fluoro-4-[[(3S,6R)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile is sourced from PubChem (CID 129136800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).