dichloromethane;[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)cyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate;[4-[(1R,6R)-3-methyl-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)cyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate

C41H56Cl2F6O10S2Si2 — CID 167570033

About dichloromethane;[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)cyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate;[4-[(1R,6R)-3-methyl-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)cyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate

dichloromethane;[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)cyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate;[4-[(1R,6R)-3-methyl-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)cyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 167570033) has the molecular formula C41H56Cl2F6O10S2Si2 and a molecular weight of 1024.15 g/mol. Its IUPAC name is dichloromethane;[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)cyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate;[4-[(1R,6R)-3-methyl-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)cyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: dichloromethane;[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)cyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate;[4-[(1R,6R)-3-methyl-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)cyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate
• PubChem CID: 167570033
• Molecular Formula: C41H56Cl2F6O10S2Si2
• Molecular Weight: 1024.15 g/mol
• Exact Mass: 1022.28
• IUPAC Name: dichloromethane;[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)cyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate;[4-[(1R,6R)-3-methyl-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)cyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate
• SMILES: ClCCl.[2H]C([2H])=C([C@@H]1CCC(C)=C[C@H]1c1c(O)cc(OS(=O)(=O)C(F)(F)F)cc1O)C([2H])([2H])[2H].[2H]C([2H])=C([C@@H]1CCC(C)=C[C@H]1c1c(O[Si](C)(C)C)cc(OS(=O)(=O)C(F)(F)F)cc1O[Si](C)(C)C)C([2H])([2H])[2H]
• InChI: InChI=1S/C23H35F3O5SSi2.C17H19F3O5S.CH2Cl2/c1-15(2)18-11-10-16(3)12-19(18)22-20(30-33(4,5)6)13-17(14-21(22)31-34(7,8)9)29-32(27,28)23(24,25)26;1-9(2)12-5-4-10(3)6-13(12)16-14(21)7-11(8-15(16)22)25-26(23,24)17(18,19)20;2-1-3/h12-14,18-19H,1,10-11H2,2-9H3;6-8,12-13,21-22H,1,4-5H2,2-3H3;1H2/t18-,19+;12-,13+;/m00./s1/i2*1D2,2D3
• InChIKey: FTZQEXACODPAPX-SKKNTJDNSA-N
• XLogP: 13.12
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1024.15
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dichloromethane;[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)cyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate;[4-[(1R,6R)-3-methyl-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)cyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate?

The IUPAC name of dichloromethane;[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)cyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate;[4-[(1R,6R)-3-methyl-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)cyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate (CID 167570033) is dichloromethane;[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)cyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate;[4-[(1R,6R)-3-methyl-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)cyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate.

What is the SMILES notation for dichloromethane;[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)cyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate;[4-[(1R,6R)-3-methyl-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)cyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate?

The canonical SMILES for dichloromethane;[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)cyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate;[4-[(1R,6R)-3-methyl-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)cyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate is ClCCl.[2H]C([2H])=C([C@@H]1CCC(C)=C[C@H]1c1c(O)cc(OS(=O)(=O)C(F)(F)F)cc1O)C([2H])([2H])[2H].[2H]C([2H])=C([C@@H]1CCC(C)=C[C@H]1c1c(O[Si](C)(C)C)cc(OS(=O)(=O)C(F)(F)F)cc1O[Si](C)(C)C)C([2H])([2H])[2H].

What is the InChIKey of dichloromethane;[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)cyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate;[4-[(1R,6R)-3-methyl-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)cyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate?

The InChIKey is FTZQEXACODPAPX-SKKNTJDNSA-N. The full InChI is InChI=1S/C23H35F3O5SSi2.C17H19F3O5S.CH2Cl2/c1-15(2)18-11-10-16(3)12-19(18)22-20(30-33(4,5)6)13-17(14-21(22)31-34(7,8)9)29-32(27,28)23(24,25)26;1-9(2)12-5-4-10(3)6-13(12)16-14(21)7-11(8-15(16)22)25-26(23,24)17(18,19)20;2-1-3/h12-14,18-19H,1,10-11H2,2-9H3;6-8,12-13,21-22H,1,4-5H2,2-3H3;1H2/t18-,19+;12-,13+;/m00./s1/i2*1D2,2D3;.

What are the key properties of dichloromethane;[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)cyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate;[4-[(1R,6R)-3-methyl-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)cyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate?

dichloromethane;[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)cyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate;[4-[(1R,6R)-3-methyl-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)cyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate has a molecular weight of 1024.15 g/mol, XLogP of 13.12, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dichloromethane;[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)cyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate;[4-[(1R,6R)-3-methyl-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)cyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 167570033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).