(1R,12E)-18,19-difluoro-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-6,9-dione;(1S,12E)-18,19-difluoro-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-6,9-dione;3,4-difluoro-2-methylbenzoic acid;ethyl 3,4-difluoro-6-hydroxy-2-methylbenzoate;ethyl 3,4-difluoro-6-methoxy-2-methylbenzoate;ethyl 3,4-difluoro-2-methylbenzoate

C95H84F12N6O18S2 — CID 165030767

About (1R,12E)-18,19-difluoro-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-6,9-dione;(1S,12E)-18,19-difluoro-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-6,9-dione;3,4-difluoro-2-methylbenzoic acid;ethyl 3,4-difluoro-6-hydroxy-2-methylbenzoate;ethyl 3,4-difluoro-6-methoxy-2-methylbenzoate;ethyl 3,4-difluoro-2-methylbenzoate

(1R,12E)-18,19-difluoro-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-6,9-dione;(1S,12E)-18,19-difluoro-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-6,9-dione;3,4-difluoro-2-methylbenzoic acid;ethyl 3,4-difluoro-6-hydroxy-2-methylbenzoate;ethyl 3,4-difluoro-6-methoxy-2-methylbenzoate;ethyl 3,4-difluoro-2-methylbenzoate (PubChem CID 165030767) has the molecular formula C95H84F12N6O18S2 and a molecular weight of 1889.85 g/mol. Its IUPAC name is (1R,12E)-18,19-difluoro-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-6,9-dione;(1S,12E)-18,19-difluoro-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-6,9-dione;3,4-difluoro-2-methylbenzoic acid;ethyl 3,4-difluoro-6-hydroxy-2-methylbenzoate;ethyl 3,4-difluoro-6-methoxy-2-methylbenzoate;ethyl 3,4-difluoro-2-methylbenzoate.

Molecular Properties

• Compound Name: (1R,12E)-18,19-difluoro-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-6,9-dione;(1S,12E)-18,19-difluoro-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-6,9-dione;3,4-difluoro-2-methylbenzoic acid;ethyl 3,4-difluoro-6-hydroxy-2-methylbenzoate;ethyl 3,4-difluoro-6-methoxy-2-methylbenzoate;ethyl 3,4-difluoro-2-methylbenzoate
• PubChem CID: 165030767
• Molecular Formula: C95H84F12N6O18S2
• Molecular Weight: 1889.85 g/mol
• Exact Mass: 1888.51
• IUPAC Name: (1R,12E)-18,19-difluoro-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-6,9-dione;(1S,12E)-18,19-difluoro-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-6,9-dione;3,4-difluoro-2-methylbenzoic acid;ethyl 3,4-difluoro-6-hydroxy-2-methylbenzoate;ethyl 3,4-difluoro-6-methoxy-2-methylbenzoate;ethyl 3,4-difluoro-2-methylbenzoate
• SMILES: CCOC(=O)c1c(O)cc(F)c(F)c1C.CCOC(=O)c1c(OC)cc(F)c(F)c1C.CCOC(=O)c1ccc(F)c(F)c1C.Cc1c(C(=O)O)ccc(F)c1F.O=C1c2c(O)c(=O)ccn2N2CN1C1(/C=C\COc3cc(F)c(F)c4c3[C@@H]2c2ccccc2SC4)CCC1.O=C1c2c(O)c(=O)ccn2N2CN1C1(/C=C\COc3cc(F)c(F)c4c3[C@H]2c2ccccc2SC4)CCC1
• InChI: InChI=1S/2C28H23F2N3O4S.C11H12F2O3.C10H10F2O3.C10H10F2O2.C8H6F2O2/c2*29-18-13-20-22-17(23(18)30)14-38-21-6-2-1-5-16(21)24(22)33-15-31(28(8-3-9-28)10-4-12-37-20)27(36)25-26(35)19(34)7-11-32(25)33;1-4-16-11(14)9-6(2)10(13)7(12)5-8(9)15-3;1-3-15-10(14)8-5(2)9(12)6(11)4-7(8)13;1-3-14-10(13)7-4-5-8(11)9(12)6(7)2;1-4-5(8(11)12)2-3-6(9)7(4)10/h2*1-2,4-7,10-11,13,24,35H,3,8-9,12,14-15H2;5H,4H2,1-3H3;4,13H,3H2,1-2H3;4-5H,3H2,1-2H3;2-3H,1H3,(H,11,12)/b2*10-4-;;;;/t2*24-;;;;/m10..../s1
• InChIKey: MPPRXJNVMJREMD-SYEHUDGGSA-N
• XLogP: 17.94
• TPSA: 295.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 8
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1889.85
LogP ≤ 5	17.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,12E)-18,19-difluoro-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-6,9-dione;(1S,12E)-18,19-difluoro-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-6,9-dione;3,4-difluoro-2-methylbenzoic acid;ethyl 3,4-difluoro-6-hydroxy-2-methylbenzoate;ethyl 3,4-difluoro-6-methoxy-2-methylbenzoate;ethyl 3,4-difluoro-2-methylbenzoate?

The IUPAC name of (1R,12E)-18,19-difluoro-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-6,9-dione;(1S,12E)-18,19-difluoro-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-6,9-dione;3,4-difluoro-2-methylbenzoic acid;ethyl 3,4-difluoro-6-hydroxy-2-methylbenzoate;ethyl 3,4-difluoro-6-methoxy-2-methylbenzoate;ethyl 3,4-difluoro-2-methylbenzoate (CID 165030767) is (1R,12E)-18,19-difluoro-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-6,9-dione;(1S,12E)-18,19-difluoro-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-6,9-dione;3,4-difluoro-2-methylbenzoic acid;ethyl 3,4-difluoro-6-hydroxy-2-methylbenzoate;ethyl 3,4-difluoro-6-methoxy-2-methylbenzoate;ethyl 3,4-difluoro-2-methylbenzoate.

What is the SMILES notation for (1R,12E)-18,19-difluoro-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-6,9-dione;(1S,12E)-18,19-difluoro-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-6,9-dione;3,4-difluoro-2-methylbenzoic acid;ethyl 3,4-difluoro-6-hydroxy-2-methylbenzoate;ethyl 3,4-difluoro-6-methoxy-2-methylbenzoate;ethyl 3,4-difluoro-2-methylbenzoate?

The canonical SMILES for (1R,12E)-18,19-difluoro-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-6,9-dione;(1S,12E)-18,19-difluoro-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-6,9-dione;3,4-difluoro-2-methylbenzoic acid;ethyl 3,4-difluoro-6-hydroxy-2-methylbenzoate;ethyl 3,4-difluoro-6-methoxy-2-methylbenzoate;ethyl 3,4-difluoro-2-methylbenzoate is CCOC(=O)c1c(O)cc(F)c(F)c1C.CCOC(=O)c1c(OC)cc(F)c(F)c1C.CCOC(=O)c1ccc(F)c(F)c1C.Cc1c(C(=O)O)ccc(F)c1F.O=C1c2c(O)c(=O)ccn2N2CN1C1(/C=C\COc3cc(F)c(F)c4c3[C@@H]2c2ccccc2SC4)CCC1.O=C1c2c(O)c(=O)ccn2N2CN1C1(/C=C\COc3cc(F)c(F)c4c3[C@H]2c2ccccc2SC4)CCC1.

What is the InChIKey of (1R,12E)-18,19-difluoro-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-6,9-dione;(1S,12E)-18,19-difluoro-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-6,9-dione;3,4-difluoro-2-methylbenzoic acid;ethyl 3,4-difluoro-6-hydroxy-2-methylbenzoate;ethyl 3,4-difluoro-6-methoxy-2-methylbenzoate;ethyl 3,4-difluoro-2-methylbenzoate?

The InChIKey is MPPRXJNVMJREMD-SYEHUDGGSA-N. The full InChI is InChI=1S/2C28H23F2N3O4S.C11H12F2O3.C10H10F2O3.C10H10F2O2.C8H6F2O2/c2*29-18-13-20-22-17(23(18)30)14-38-21-6-2-1-5-16(21)24(22)33-15-31(28(8-3-9-28)10-4-12-37-20)27(36)25-26(35)19(34)7-11-32(25)33;1-4-16-11(14)9-6(2)10(13)7(12)5-8(9)15-3;1-3-15-10(14)8-5(2)9(12)6(11)4-7(8)13;1-3-14-10(13)7-4-5-8(11)9(12)6(7)2;1-4-5(8(11)12)2-3-6(9)7(4)10/h2*1-2,4-7,10-11,13,24,35H,3,8-9,12,14-15H2;5H,4H2,1-3H3;4,13H,3H2,1-2H3;4-5H,3H2,1-2H3;2-3H,1H3,(H,11,12)/b2*10-4-;;;;/t2*24-;;;;/m10..../s1.

What are the key properties of (1R,12E)-18,19-difluoro-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-6,9-dione;(1S,12E)-18,19-difluoro-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-6,9-dione;3,4-difluoro-2-methylbenzoic acid;ethyl 3,4-difluoro-6-hydroxy-2-methylbenzoate;ethyl 3,4-difluoro-6-methoxy-2-methylbenzoate;ethyl 3,4-difluoro-2-methylbenzoate?

(1R,12E)-18,19-difluoro-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-6,9-dione;(1S,12E)-18,19-difluoro-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-6,9-dione;3,4-difluoro-2-methylbenzoic acid;ethyl 3,4-difluoro-6-hydroxy-2-methylbenzoate;ethyl 3,4-difluoro-6-methoxy-2-methylbenzoate;ethyl 3,4-difluoro-2-methylbenzoate has a molecular weight of 1889.85 g/mol, XLogP of 17.94, 8 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,12E)-18,19-difluoro-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-6,9-dione;(1S,12E)-18,19-difluoro-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-6,9-dione;3,4-difluoro-2-methylbenzoic acid;ethyl 3,4-difluoro-6-hydroxy-2-methylbenzoate;ethyl 3,4-difluoro-6-methoxy-2-methylbenzoate;ethyl 3,4-difluoro-2-methylbenzoate is sourced from PubChem (CID 165030767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).