(3'R,4S,6'R,7'S,9'Z,12'S)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one

C31H34ClF3N2O5S — CID 157286919

About (3'R,4S,6'R,7'S,9'Z,12'S)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one

(3'R,4S,6'R,7'S,9'Z,12'S)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 157286919) has the molecular formula C31H34ClF3N2O5S and a molecular weight of 639.14 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,9'Z,12'S)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,9'Z,12'S)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 157286919
• Molecular Formula: C31H34ClF3N2O5S
• Molecular Weight: 639.14 g/mol
• Exact Mass: 638.18
• IUPAC Name: (3'R,4S,6'R,7'S,9'Z,12'S)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one
• SMILES: O=C1NS(=O)(=O)[C@H](C(F)(F)F)C/C=C\C[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32
• InChI: InChI=1S/C31H34ClF3N2O5S/c32-22-9-11-24-19(14-22)4-3-13-30(24)17-37-16-21-7-10-23(21)26(38)5-1-2-6-28(31(33,34)35)43(40,41)36-29(39)20-8-12-27(42-18-30)25(37)15-20/h1-2,8-9,11-12,14-15,21,23,26,28,38H,3-7,10,13,16-18H2,(H,36,39)/b2-1-/t21-,23+,26-,28-,30-/m0/s1
• InChIKey: CPTDJBATVZQJIC-VZIYYTICSA-N
• XLogP: 5.54
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.14
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,9'Z,12'S)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'S,9'Z,12'S)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one (CID 157286919) is (3'R,4S,6'R,7'S,9'Z,12'S)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,9'Z,12'S)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,9'Z,12'S)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one is O=C1NS(=O)(=O)[C@H](C(F)(F)F)C/C=C\C[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32.

What is the InChIKey of (3'R,4S,6'R,7'S,9'Z,12'S)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is CPTDJBATVZQJIC-VZIYYTICSA-N. The full InChI is InChI=1S/C31H34ClF3N2O5S/c32-22-9-11-24-19(14-22)4-3-13-30(24)17-37-16-21-7-10-23(21)26(38)5-1-2-6-28(31(33,34)35)43(40,41)36-29(39)20-8-12-27(42-18-30)25(37)15-20/h1-2,8-9,11-12,14-15,21,23,26,28,38H,3-7,10,13,16-18H2,(H,36,39)/b2-1-/t21-,23+,26-,28-,30-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,9'Z,12'S)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one?

(3'R,4S,6'R,7'S,9'Z,12'S)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 639.14 g/mol, XLogP of 5.54, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,9'Z,12'S)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 157286919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).