(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];4-[(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-1'-yl]benzoic acid;(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methyl-1'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(4R,4'aS,5R)-4,5-bis(ethenyl)-1'-(4-methoxyphenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]

C100H107F3N8O11 — CID 159057779

About (4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];4-[(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-1'-yl]benzoic acid;(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methyl-1'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(4R,4'aS,5R)-4,5-bis(ethenyl)-1'-(4-methoxyphenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]

(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];4-[(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-1'-yl]benzoic acid;(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methyl-1'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(4R,4'aS,5R)-4,5-bis(ethenyl)-1'-(4-methoxyphenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] (PubChem CID 159057779) has the molecular formula C100H107F3N8O11 and a molecular weight of 1653.99 g/mol. Its IUPAC name is (4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];4-[(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-1'-yl]benzoic acid;(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methyl-1'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(4R,4'aS,5R)-4,5-bis(ethenyl)-1'-(4-methoxyphenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole].

Molecular Properties

• Compound Name: (4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];4-[(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-1'-yl]benzoic acid;(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methyl-1'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(4R,4'aS,5R)-4,5-bis(ethenyl)-1'-(4-methoxyphenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
• PubChem CID: 159057779
• Molecular Formula: C100H107F3N8O11
• Molecular Weight: 1653.99 g/mol
• Exact Mass: 1652.80
• IUPAC Name: (4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];4-[(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-1'-yl]benzoic acid;(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methyl-1'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(4R,4'aS,5R)-4,5-bis(ethenyl)-1'-(4-methoxyphenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
• SMILES: C=C[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccc(C(=O)O)cc4)C[C@@]32C)O[C@@H]1C=C.C=C[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccc(C(F)(F)F)cc4)C[C@@]32C)O[C@@H]1C=C.C=C[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccc(C)cc4)C[C@@]32C)O[C@@H]1C=C.C=C[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccc(OC)cc4)C[C@@]32C)O[C@@H]1C=C
• InChI: InChI=1S/C25H25F3N2O2.C25H26N2O4.C25H28N2O3.C25H28N2O2/c1-4-21-22(5-2)32-24(31-21)12-6-7-18-13-20-16(14-23(18,24)3)15-29-30(20)19-10-8-17(9-11-19)25(26,27)28;1-4-21-22(5-2)31-25(30-21)12-6-7-18-13-20-17(14-24(18,25)3)15-26-27(20)19-10-8-16(9-11-19)23(28)29;1-5-22-23(6-2)30-25(29-22)13-7-8-18-14-21-17(15-24(18,25)3)16-26-27(21)19-9-11-20(28-4)12-10-19;1-5-22-23(6-2)29-25(28-22)13-7-8-19-14-21-18(15-24(19,25)4)16-26-27(21)20-11-9-17(3)10-12-20/h4-5,8-11,13,15,21-22H,1-2,6-7,12,14H2,3H3;4-5,8-11,13,15,21-22H,1-2,6-7,12,14H2,3H3,(H,28,29);5-6,9-12,14,16,22-23H,1-2,7-8,13,15H2,3-4H3;5-6,9-12,14,16,22-23H,1-2,7-8,13,15H2,3-4H3/t21-,22-,23+;21-,22-,24+;2*22-,23-,24+/m1111/s1
• InChIKey: JYBRMNJWDRGIQW-UMCBYHAFSA-N
• XLogP: 20.45
• TPSA: 191.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1653.99
LogP ≤ 5	20.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];4-[(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-1'-yl]benzoic acid;(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methyl-1'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(4R,4'aS,5R)-4,5-bis(ethenyl)-1'-(4-methoxyphenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?

The IUPAC name of (4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];4-[(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-1'-yl]benzoic acid;(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methyl-1'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(4R,4'aS,5R)-4,5-bis(ethenyl)-1'-(4-methoxyphenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] (CID 159057779) is (4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];4-[(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-1'-yl]benzoic acid;(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methyl-1'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(4R,4'aS,5R)-4,5-bis(ethenyl)-1'-(4-methoxyphenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole].

What is the SMILES notation for (4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];4-[(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-1'-yl]benzoic acid;(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methyl-1'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(4R,4'aS,5R)-4,5-bis(ethenyl)-1'-(4-methoxyphenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?

The canonical SMILES for (4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];4-[(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-1'-yl]benzoic acid;(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methyl-1'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(4R,4'aS,5R)-4,5-bis(ethenyl)-1'-(4-methoxyphenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] is C=C[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccc(C(=O)O)cc4)C[C@@]32C)O[C@@H]1C=C.C=C[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccc(C(F)(F)F)cc4)C[C@@]32C)O[C@@H]1C=C.C=C[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccc(C)cc4)C[C@@]32C)O[C@@H]1C=C.C=C[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccc(OC)cc4)C[C@@]32C)O[C@@H]1C=C.

What is the InChIKey of (4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];4-[(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-1'-yl]benzoic acid;(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methyl-1'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(4R,4'aS,5R)-4,5-bis(ethenyl)-1'-(4-methoxyphenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?

The InChIKey is JYBRMNJWDRGIQW-UMCBYHAFSA-N. The full InChI is InChI=1S/C25H25F3N2O2.C25H26N2O4.C25H28N2O3.C25H28N2O2/c1-4-21-22(5-2)32-24(31-21)12-6-7-18-13-20-16(14-23(18,24)3)15-29-30(20)19-10-8-17(9-11-19)25(26,27)28;1-4-21-22(5-2)31-25(30-21)12-6-7-18-13-20-17(14-24(18,25)3)15-26-27(20)19-10-8-16(9-11-19)23(28)29;1-5-22-23(6-2)30-25(29-22)13-7-8-18-14-21-17(15-24(18,25)3)16-26-27(21)19-9-11-20(28-4)12-10-19;1-5-22-23(6-2)29-25(28-22)13-7-8-19-14-21-18(15-24(19,25)4)16-26-27(21)20-11-9-17(3)10-12-20/h4-5,8-11,13,15,21-22H,1-2,6-7,12,14H2,3H3;4-5,8-11,13,15,21-22H,1-2,6-7,12,14H2,3H3,(H,28,29);5-6,9-12,14,16,22-23H,1-2,7-8,13,15H2,3-4H3;5-6,9-12,14,16,22-23H,1-2,7-8,13,15H2,3-4H3/t21-,22-,23+;21-,22-,24+;2*22-,23-,24+/m1111/s1.

What are the key properties of (4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];4-[(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-1'-yl]benzoic acid;(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methyl-1'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(4R,4'aS,5R)-4,5-bis(ethenyl)-1'-(4-methoxyphenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?

(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];4-[(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-1'-yl]benzoic acid;(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methyl-1'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(4R,4'aS,5R)-4,5-bis(ethenyl)-1'-(4-methoxyphenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] has a molecular weight of 1653.99 g/mol, XLogP of 20.45, 14 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];4-[(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-1'-yl]benzoic acid;(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methyl-1'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(4R,4'aS,5R)-4,5-bis(ethenyl)-1'-(4-methoxyphenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] is sourced from PubChem (CID 159057779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).