1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];1-chloro-3'-(4-chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];1-chloro-4'-(4-chloro-3-methylphenyl)-4'-methylspiro[adamantane-4,3'-dioxetane];1-chloro-3'-(4-chloro-3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane];3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane];3'-(3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane];3'-(3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]

C140H164Cl9F9O20 — CID 157086498

About 1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];1-chloro-3'-(4-chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];1-chloro-4'-(4-chloro-3-methylphenyl)-4'-methylspiro[adamantane-4,3'-dioxetane];1-chloro-3'-(4-chloro-3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane];3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane];3'-(3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane];3'-(3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]

1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];1-chloro-3'-(4-chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];1-chloro-4'-(4-chloro-3-methylphenyl)-4'-methylspiro[adamantane-4,3'-dioxetane];1-chloro-3'-(4-chloro-3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane];3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane];3'-(3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane];3'-(3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane] (PubChem CID 157086498) has the molecular formula C140H164Cl9F9O20 and a molecular weight of 2656.89 g/mol. Its IUPAC name is 1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];1-chloro-3'-(4-chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];1-chloro-4'-(4-chloro-3-methylphenyl)-4'-methylspiro[adamantane-4,3'-dioxetane];1-chloro-3'-(4-chloro-3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane];3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane];3'-(3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane];3'-(3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane].

Molecular Properties

• Compound Name: 1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];1-chloro-3'-(4-chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];1-chloro-4'-(4-chloro-3-methylphenyl)-4'-methylspiro[adamantane-4,3'-dioxetane];1-chloro-3'-(4-chloro-3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane];3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane];3'-(3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane];3'-(3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]
• PubChem CID: 157086498
• Molecular Formula: C140H164Cl9F9O20
• Molecular Weight: 2656.89 g/mol
• Exact Mass: 2650.89
• IUPAC Name: 1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];1-chloro-3'-(4-chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];1-chloro-4'-(4-chloro-3-methylphenyl)-4'-methylspiro[adamantane-4,3'-dioxetane];1-chloro-3'-(4-chloro-3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane];3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane];3'-(3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane];3'-(3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]
• SMILES: COC1(c2cc(C)c(Cl)c(C)c2)OOC12C1CC3CC2CC(Cl)(C3)C1.COC1(c2cc(C)cc(C)c2)OOC12C1CC3CC(C1)CC2C3.COC1(c2ccc(Cl)c(C)c2)OOC12C1CC3CC2CC(Cl)(C3)C1.Cc1cc(C)cc(C2(OCC(F)(F)F)OOC23C2CC4CC(C2)CC3C4)c1.Cc1cc(C2(C)OOC23C2CC4CC3CC(Cl)(C4)C2)ccc1Cl.Cc1cc(C2(OCC(F)(F)F)OOC23C2CC4CC(C2)CC3C4)cc(C)c1Cl.Cc1cc(C2(OCC(F)(F)F)OOC23C2CC4CC3CC(Cl)(C4)C2)ccc1Cl
• InChI: InChI=1S/C21H24ClF3O3.C21H25F3O3.C20H21Cl2F3O3.C20H24Cl2O3.C20H26O3.C19H22Cl2O3.C19H22Cl2O2/c1-11-3-17(4-12(2)18(11)22)21(26-10-19(23,24)25)20(27-28-21)15-6-13-5-14(8-15)9-16(20)7-13;1-12-3-13(2)5-18(4-12)21(25-11-19(22,23)24)20(26-27-21)16-7-14-6-15(9-16)10-17(20)8-14;1-11-4-13(2-3-16(11)21)20(26-10-18(23,24)25)19(27-28-20)14-5-12-6-15(19)9-17(22,7-12)8-14;1-11-4-14(5-12(2)17(11)21)20(23-3)19(24-25-20)15-6-13-7-16(19)10-18(22,8-13)9-15;1-12-4-13(2)6-18(5-12)20(21-3)19(22-23-20)16-8-14-7-15(10-16)11-17(19)9-14;1-11-5-13(3-4-16(11)20)19(22-2)18(23-24-19)14-6-12-7-15(18)10-17(21,8-12)9-14;1-11-5-13(3-4-16(11)20)17(2)19(23-22-17)14-6-12-7-15(19)10-18(21,8-12)9-14/h3-4,13-16H,5-10H2,1-2H3;3-5,14-17H,6-11H2,1-2H3;2-4,12,14-15H,5-10H2,1H3;4-5,13,15-16H,6-10H2,1-3H3;4-6,14-17H,7-11H2,1-3H3;3-5,12,14-15H,6-10H2,1-2H3;3-5,12,14-15H,6-10H2,1-2H3
• InChIKey: AEDMGQIJPJGJJD-UHFFFAOYSA-N
• XLogP: 36.82
• TPSA: 184.60 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2656.89
LogP ≤ 5	36.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];1-chloro-3'-(4-chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];1-chloro-4'-(4-chloro-3-methylphenyl)-4'-methylspiro[adamantane-4,3'-dioxetane];1-chloro-3'-(4-chloro-3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane];3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane];3'-(3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane];3'-(3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]?

The IUPAC name of 1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];1-chloro-3'-(4-chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];1-chloro-4'-(4-chloro-3-methylphenyl)-4'-methylspiro[adamantane-4,3'-dioxetane];1-chloro-3'-(4-chloro-3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane];3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane];3'-(3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane];3'-(3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane] (CID 157086498) is 1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];1-chloro-3'-(4-chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];1-chloro-4'-(4-chloro-3-methylphenyl)-4'-methylspiro[adamantane-4,3'-dioxetane];1-chloro-3'-(4-chloro-3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane];3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane];3'-(3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane];3'-(3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane].

What is the SMILES notation for 1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];1-chloro-3'-(4-chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];1-chloro-4'-(4-chloro-3-methylphenyl)-4'-methylspiro[adamantane-4,3'-dioxetane];1-chloro-3'-(4-chloro-3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane];3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane];3'-(3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane];3'-(3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]?

The canonical SMILES for 1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];1-chloro-3'-(4-chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];1-chloro-4'-(4-chloro-3-methylphenyl)-4'-methylspiro[adamantane-4,3'-dioxetane];1-chloro-3'-(4-chloro-3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane];3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane];3'-(3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane];3'-(3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane] is COC1(c2cc(C)c(Cl)c(C)c2)OOC12C1CC3CC2CC(Cl)(C3)C1.COC1(c2cc(C)cc(C)c2)OOC12C1CC3CC(C1)CC2C3.COC1(c2ccc(Cl)c(C)c2)OOC12C1CC3CC2CC(Cl)(C3)C1.Cc1cc(C)cc(C2(OCC(F)(F)F)OOC23C2CC4CC(C2)CC3C4)c1.Cc1cc(C2(C)OOC23C2CC4CC3CC(Cl)(C4)C2)ccc1Cl.Cc1cc(C2(OCC(F)(F)F)OOC23C2CC4CC(C2)CC3C4)cc(C)c1Cl.Cc1cc(C2(OCC(F)(F)F)OOC23C2CC4CC3CC(Cl)(C4)C2)ccc1Cl.

What is the InChIKey of 1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];1-chloro-3'-(4-chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];1-chloro-4'-(4-chloro-3-methylphenyl)-4'-methylspiro[adamantane-4,3'-dioxetane];1-chloro-3'-(4-chloro-3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane];3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane];3'-(3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane];3'-(3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]?

The InChIKey is AEDMGQIJPJGJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3O3.C21H25F3O3.C20H21Cl2F3O3.C20H24Cl2O3.C20H26O3.C19H22Cl2O3.C19H22Cl2O2/c1-11-3-17(4-12(2)18(11)22)21(26-10-19(23,24)25)20(27-28-21)15-6-13-5-14(8-15)9-16(20)7-13;1-12-3-13(2)5-18(4-12)21(25-11-19(22,23)24)20(26-27-21)16-7-14-6-15(9-16)10-17(20)8-14;1-11-4-13(2-3-16(11)21)20(26-10-18(23,24)25)19(27-28-20)14-5-12-6-15(19)9-17(22,7-12)8-14;1-11-4-14(5-12(2)17(11)21)20(23-3)19(24-25-20)15-6-13-7-16(19)10-18(22,8-13)9-15;1-12-4-13(2)6-18(5-12)20(21-3)19(22-23-20)16-8-14-7-15(10-16)11-17(19)9-14;1-11-5-13(3-4-16(11)20)19(22-2)18(23-24-19)14-6-12-7-15(18)10-17(21,8-12)9-14;1-11-5-13(3-4-16(11)20)17(2)19(23-22-17)14-6-12-7-15(19)10-18(21,8-12)9-14/h3-4,13-16H,5-10H2,1-2H3;3-5,14-17H,6-11H2,1-2H3;2-4,12,14-15H,5-10H2,1H3;4-5,13,15-16H,6-10H2,1-3H3;4-6,14-17H,7-11H2,1-3H3;3-5,12,14-15H,6-10H2,1-2H3;3-5,12,14-15H,6-10H2,1-2H3.

What are the key properties of 1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];1-chloro-3'-(4-chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];1-chloro-4'-(4-chloro-3-methylphenyl)-4'-methylspiro[adamantane-4,3'-dioxetane];1-chloro-3'-(4-chloro-3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane];3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane];3'-(3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane];3'-(3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]?

1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];1-chloro-3'-(4-chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];1-chloro-4'-(4-chloro-3-methylphenyl)-4'-methylspiro[adamantane-4,3'-dioxetane];1-chloro-3'-(4-chloro-3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane];3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane];3'-(3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane];3'-(3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane] has a molecular weight of 2656.89 g/mol, XLogP of 36.82, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];1-chloro-3'-(4-chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];1-chloro-4'-(4-chloro-3-methylphenyl)-4'-methylspiro[adamantane-4,3'-dioxetane];1-chloro-3'-(4-chloro-3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane];3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane];3'-(3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane];3'-(3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane] is sourced from PubChem (CID 157086498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).