bis([5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate);bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium)

C138H180F8O26S4+4 — CID 157208108

About bis([5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate);bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium)

bis([5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate);bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium) (PubChem CID 157208108) has the molecular formula C138H180F8O26S4+4 and a molecular weight of 2535.18 g/mol. Its IUPAC name is bis([5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate);bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium).

Molecular Properties

• Compound Name: bis([5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate);bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium)
• PubChem CID: 157208108
• Molecular Formula: C138H180F8O26S4+4
• Molecular Weight: 2535.18 g/mol
• Exact Mass: 2533.15
• IUPAC Name: bis([5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate);bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium)
• SMILES: CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(CO)(CO)CO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(CO)(CO)CO1)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(CO)(CO)CO1)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(CO)(CO)CO1)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C19H28F2O6.2C18H26F2O6.2C18H15S.2C14H21OS/c2*1-16(20,21)9-25-15(24)18-4-12-2-13(5-18)19(14(3-12)6-18)26-10-17(7-22,8-23)11-27-19;2*1-15(19,20)14(23)26-17-4-11-2-12(5-17)18(13(3-11)6-17)24-9-16(7-21,8-22)10-25-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16/h2*12-14,22-23H,2-11H2,1H3;2*11-13,21-22H,2-10H2,1H3;2*1-15H;2*4-7H,8-11H2,1-3H3/q;;;;4*+1
• InChIKey: AROSPJGSGAMSDC-UHFFFAOYSA-N
• XLogP: 21.95
• TPSA: 359.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2535.18
LogP ≤ 5	21.95
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis([5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate);bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium)?

The IUPAC name of bis([5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate);bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium) (CID 157208108) is bis([5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate);bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium).

What is the SMILES notation for bis([5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate);bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium)?

The canonical SMILES for bis([5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate);bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium) is CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(CO)(CO)CO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(CO)(CO)CO1)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(CO)(CO)CO1)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(CO)(CO)CO1)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of bis([5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate);bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium)?

The InChIKey is AROSPJGSGAMSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H28F2O6.2C18H26F2O6.2C18H15S.2C14H21OS/c2*1-16(20,21)9-25-15(24)18-4-12-2-13(5-18)19(14(3-12)6-18)26-10-17(7-22,8-23)11-27-19;2*1-15(19,20)14(23)26-17-4-11-2-12(5-17)18(13(3-11)6-17)24-9-16(7-21,8-22)10-25-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16/h2*12-14,22-23H,2-11H2,1H3;2*11-13,21-22H,2-10H2,1H3;2*1-15H;2*4-7H,8-11H2,1-3H3/q;;;;4*+1.

What are the key properties of bis([5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate);bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium)?

bis([5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate);bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium) has a molecular weight of 2535.18 g/mol, XLogP of 21.95, 26 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for bis([5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate);bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium) is sourced from PubChem (CID 157208108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).