7-hydroxy-14-methoxy-6-[3-(trifluoromethyl)phenyl]sulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione

C28H22F3NO5S — CID 59241260

About 7-hydroxy-14-methoxy-6-[3-(trifluoromethyl)phenyl]sulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione

7-hydroxy-14-methoxy-6-[3-(trifluoromethyl)phenyl]sulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione (PubChem CID 59241260) has the molecular formula C28H22F3NO5S and a molecular weight of 541.55 g/mol. Its IUPAC name is 7-hydroxy-14-methoxy-6-[3-(trifluoromethyl)phenyl]sulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione.

Molecular Properties

• Compound Name: 7-hydroxy-14-methoxy-6-[3-(trifluoromethyl)phenyl]sulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione
• PubChem CID: 59241260
• Molecular Formula: C28H22F3NO5S
• Molecular Weight: 541.55 g/mol
• Exact Mass: 541.12
• IUPAC Name: 7-hydroxy-14-methoxy-6-[3-(trifluoromethyl)phenyl]sulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione
• SMILES: COc1ccc2c(c1)C1(CCCCC1)c1cc3oc(=O)c(Sc4cccc(C(F)(F)F)c4)c(O)c3c(=O)n1-2
• InChI: InChI=1S/C28H22F3NO5S/c1-36-16-8-9-19-18(13-16)27(10-3-2-4-11-27)21-14-20-22(25(34)32(19)21)23(33)24(26(35)37-20)38-17-7-5-6-15(12-17)28(29,30)31/h5-9,12-14,33H,2-4,10-11H2,1H3
• InChIKey: UGBZKOCGHXJSOM-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.55
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-14-methoxy-6-[3-(trifluoromethyl)phenyl]sulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione?

The IUPAC name of 7-hydroxy-14-methoxy-6-[3-(trifluoromethyl)phenyl]sulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione (CID 59241260) is 7-hydroxy-14-methoxy-6-[3-(trifluoromethyl)phenyl]sulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione.

What is the SMILES notation for 7-hydroxy-14-methoxy-6-[3-(trifluoromethyl)phenyl]sulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione?

The canonical SMILES for 7-hydroxy-14-methoxy-6-[3-(trifluoromethyl)phenyl]sulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione is COc1ccc2c(c1)C1(CCCCC1)c1cc3oc(=O)c(Sc4cccc(C(F)(F)F)c4)c(O)c3c(=O)n1-2.

What is the InChIKey of 7-hydroxy-14-methoxy-6-[3-(trifluoromethyl)phenyl]sulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione?

The InChIKey is UGBZKOCGHXJSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3NO5S/c1-36-16-8-9-19-18(13-16)27(10-3-2-4-11-27)21-14-20-22(25(34)32(19)21)23(33)24(26(35)37-20)38-17-7-5-6-15(12-17)28(29,30)31/h5-9,12-14,33H,2-4,10-11H2,1H3.

What are the key properties of 7-hydroxy-14-methoxy-6-[3-(trifluoromethyl)phenyl]sulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione?

7-hydroxy-14-methoxy-6-[3-(trifluoromethyl)phenyl]sulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione has a molecular weight of 541.55 g/mol, XLogP of 6.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-hydroxy-14-methoxy-6-[3-(trifluoromethyl)phenyl]sulfanylspiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione is sourced from PubChem (CID 59241260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).