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

C41H48Cl3F3O6 — CID 91372090

IUPAC1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]
SMILESCOC1(c2cc(C)c(Cl)c(C)c2)OOC12C1CC3CC2CC(Cl)(C3)C1.Cc1cc(C2(OCC(F)(F)F)OOC23C2CC4CC(C2)CC3C4)cc(C)c1Cl
InChIInChI=1S/C21H24ClF3O3.C20H24Cl2O3/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;1-11-4-14(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/h3-4,13-16H,5-10H2,1-2H3;4-5,13,15-16H,6-10H2,1-3H3
InChIKeyBODBOTVMTLUGCF-UHFFFAOYSA-N
MW800.18 g/mol
LogP11.12
Rot. Bonds5

About 1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];3'-(4-chloro-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];3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane] (PubChem CID 91372090) has the molecular formula C41H48Cl3F3O6 and a molecular weight of 800.18 g/mol. Its IUPAC name is 1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane].

Molecular Properties

Compound Name1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]
PubChem CID91372090
Molecular FormulaC41H48Cl3F3O6
Molecular Weight800.18 g/mol
Exact Mass798.25
IUPAC Name1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]
SMILESCOC1(c2cc(C)c(Cl)c(C)c2)OOC12C1CC3CC2CC(Cl)(C3)C1.Cc1cc(C2(OCC(F)(F)F)OOC23C2CC4CC(C2)CC3C4)cc(C)c1Cl
InChIInChI=1S/C21H24ClF3O3.C20H24Cl2O3/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;1-11-4-14(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/h3-4,13-16H,5-10H2,1-2H3;4-5,13,15-16H,6-10H2,1-3H3
InChIKeyBODBOTVMTLUGCF-UHFFFAOYSA-N
XLogP11.12
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.18
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];3'-(4-chloro-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];3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane] (CID 91372090) is 1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];3'-(4-chloro-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];3'-(4-chloro-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];3'-(4-chloro-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.Cc1cc(C2(OCC(F)(F)F)OOC23C2CC4CC(C2)CC3C4)cc(C)c1Cl.
What is the InChIKey of 1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]?
The InChIKey is BODBOTVMTLUGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3O3.C20H24Cl2O3/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;1-11-4-14(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/h3-4,13-16H,5-10H2,1-2H3;4-5,13,15-16H,6-10H2,1-3H3.
What are the key properties of 1-chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane];3'-(4-chloro-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];3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane] has a molecular weight of 800.18 g/mol, XLogP of 11.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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];3'-(4-chloro-3,5-dimethylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane] is sourced from PubChem (CID 91372090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).