benzyl 2-[[5-[1-hydroxy-2,3-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithiane-2-carboxylate

C35H42O7S2 — CID 58512681

About benzyl 2-[[5-[1-hydroxy-2,3-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithiane-2-carboxylate

benzyl 2-[[5-[1-hydroxy-2,3-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithiane-2-carboxylate (PubChem CID 58512681) has the molecular formula C35H42O7S2 and a molecular weight of 638.85 g/mol. Its IUPAC name is benzyl 2-[[5-[1-hydroxy-2,3-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithiane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-[[5-[1-hydroxy-2,3-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithiane-2-carboxylate
• PubChem CID: 58512681
• Molecular Formula: C35H42O7S2
• Molecular Weight: 638.85 g/mol
• Exact Mass: 638.24
• IUPAC Name: benzyl 2-[[5-[1-hydroxy-2,3-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithiane-2-carboxylate
• SMILES: CC1(C)OC(CC2(C(=O)OCc3ccccc3)SCCCS2)C(C(O)C(COCc2ccccc2)OCc2ccccc2)O1
• InChI: InChI=1S/C35H42O7S2/c1-34(2)41-29(21-35(43-19-12-20-44-35)33(37)40-24-28-17-10-5-11-18-28)32(42-34)31(36)30(39-23-27-15-8-4-9-16-27)25-38-22-26-13-6-3-7-14-26/h3-11,13-18,29-32,36H,12,19-25H2,1-2H3
• InChIKey: WXVXDDUZVLUDAA-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.85
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[5-[1-hydroxy-2,3-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithiane-2-carboxylate?

The IUPAC name of benzyl 2-[[5-[1-hydroxy-2,3-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithiane-2-carboxylate (CID 58512681) is benzyl 2-[[5-[1-hydroxy-2,3-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithiane-2-carboxylate.

What is the SMILES notation for benzyl 2-[[5-[1-hydroxy-2,3-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithiane-2-carboxylate?

The canonical SMILES for benzyl 2-[[5-[1-hydroxy-2,3-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithiane-2-carboxylate is CC1(C)OC(CC2(C(=O)OCc3ccccc3)SCCCS2)C(C(O)C(COCc2ccccc2)OCc2ccccc2)O1.

What is the InChIKey of benzyl 2-[[5-[1-hydroxy-2,3-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithiane-2-carboxylate?

The InChIKey is WXVXDDUZVLUDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42O7S2/c1-34(2)41-29(21-35(43-19-12-20-44-35)33(37)40-24-28-17-10-5-11-18-28)32(42-34)31(36)30(39-23-27-15-8-4-9-16-27)25-38-22-26-13-6-3-7-14-26/h3-11,13-18,29-32,36H,12,19-25H2,1-2H3.

What are the key properties of benzyl 2-[[5-[1-hydroxy-2,3-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithiane-2-carboxylate?

benzyl 2-[[5-[1-hydroxy-2,3-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithiane-2-carboxylate has a molecular weight of 638.85 g/mol, XLogP of 6.37, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[5-[1-hydroxy-2,3-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithiane-2-carboxylate is sourced from PubChem (CID 58512681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).