1-[(1'S,2S,4R,4'R)-4-benzyl-4,7',7'-trimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide

C26H39NO5S — CID 101054649

About 1-[(1'S,2S,4R,4'R)-4-benzyl-4,7',7'-trimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide

1-[(1'S,2S,4R,4'R)-4-benzyl-4,7',7'-trimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide (PubChem CID 101054649) has the molecular formula C26H39NO5S and a molecular weight of 477.67 g/mol. Its IUPAC name is 1-[(1'S,2S,4R,4'R)-4-benzyl-4,7',7'-trimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide.

Molecular Properties

• Compound Name: 1-[(1'S,2S,4R,4'R)-4-benzyl-4,7',7'-trimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide
• PubChem CID: 101054649
• Molecular Formula: C26H39NO5S
• Molecular Weight: 477.67 g/mol
• Exact Mass: 477.25
• IUPAC Name: 1-[(1'S,2S,4R,4'R)-4-benzyl-4,7',7'-trimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide
• SMILES: CC(C)N(C(C)C)S(=O)(=O)C[C@]12CC[C@H](C[C@]13OC(=O)[C@@](C)(Cc1ccccc1)O3)C2(C)C
• InChI: InChI=1S/C26H39NO5S/c1-18(2)27(19(3)4)33(29,30)17-25-14-13-21(23(25,5)6)16-26(25)31-22(28)24(7,32-26)15-20-11-9-8-10-12-20/h8-12,18-19,21H,13-17H2,1-7H3/t21-,24-,25+,26-/m1/s1
• InChIKey: RQKXBXVTSWUYHQ-ATPOPXNDSA-N
• XLogP: 4.53
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.67
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1'S,2S,4R,4'R)-4-benzyl-4,7',7'-trimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide?

The IUPAC name of 1-[(1'S,2S,4R,4'R)-4-benzyl-4,7',7'-trimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide (CID 101054649) is 1-[(1'S,2S,4R,4'R)-4-benzyl-4,7',7'-trimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide.

What is the SMILES notation for 1-[(1'S,2S,4R,4'R)-4-benzyl-4,7',7'-trimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide?

The canonical SMILES for 1-[(1'S,2S,4R,4'R)-4-benzyl-4,7',7'-trimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide is CC(C)N(C(C)C)S(=O)(=O)C[C@]12CC[C@H](C[C@]13OC(=O)[C@@](C)(Cc1ccccc1)O3)C2(C)C.

What is the InChIKey of 1-[(1'S,2S,4R,4'R)-4-benzyl-4,7',7'-trimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide?

The InChIKey is RQKXBXVTSWUYHQ-ATPOPXNDSA-N. The full InChI is InChI=1S/C26H39NO5S/c1-18(2)27(19(3)4)33(29,30)17-25-14-13-21(23(25,5)6)16-26(25)31-22(28)24(7,32-26)15-20-11-9-8-10-12-20/h8-12,18-19,21H,13-17H2,1-7H3/t21-,24-,25+,26-/m1/s1.

What are the key properties of 1-[(1'S,2S,4R,4'R)-4-benzyl-4,7',7'-trimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide?

1-[(1'S,2S,4R,4'R)-4-benzyl-4,7',7'-trimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide has a molecular weight of 477.67 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1'S,2S,4R,4'R)-4-benzyl-4,7',7'-trimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide is sourced from PubChem (CID 101054649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).