methyl (3S)-3-[(1'S,2S,4R,4'R)-1'-[di(propan-2-yl)sulfamoylmethyl]-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]-3-phenylpropanoate

C28H41NO7S — CID 102017580

About methyl (3S)-3-[(1'S,2S,4R,4'R)-1'-[di(propan-2-yl)sulfamoylmethyl]-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]-3-phenylpropanoate

methyl (3S)-3-[(1'S,2S,4R,4'R)-1'-[di(propan-2-yl)sulfamoylmethyl]-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]-3-phenylpropanoate (PubChem CID 102017580) has the molecular formula C28H41NO7S and a molecular weight of 535.70 g/mol. Its IUPAC name is methyl (3S)-3-[(1'S,2S,4R,4'R)-1'-[di(propan-2-yl)sulfamoylmethyl]-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(1'S,2S,4R,4'R)-1'-[di(propan-2-yl)sulfamoylmethyl]-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]-3-phenylpropanoate
• PubChem CID: 102017580
• Molecular Formula: C28H41NO7S
• Molecular Weight: 535.70 g/mol
• Exact Mass: 535.26
• IUPAC Name: methyl (3S)-3-[(1'S,2S,4R,4'R)-1'-[di(propan-2-yl)sulfamoylmethyl]-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]-3-phenylpropanoate
• SMILES: COC(=O)C[C@@H](c1ccccc1)[C@H]1O[C@@]2(C[C@H]3CC[C@]2(CS(=O)(=O)N(C(C)C)C(C)C)C3(C)C)OC1=O
• InChI: InChI=1S/C28H41NO7S/c1-18(2)29(19(3)4)37(32,33)17-27-14-13-21(26(27,5)6)16-28(27)35-24(25(31)36-28)22(15-23(30)34-7)20-11-9-8-10-12-20/h8-12,18-19,21-22,24H,13-17H2,1-7H3/t21-,22+,24-,27+,28+/m1/s1
• InChIKey: RIBJZVITFCPIIG-JFEJHCBNSA-N
• XLogP: 4.25
• TPSA: 99.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.70
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(1'S,2S,4R,4'R)-1'-[di(propan-2-yl)sulfamoylmethyl]-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]-3-phenylpropanoate?

The IUPAC name of methyl (3S)-3-[(1'S,2S,4R,4'R)-1'-[di(propan-2-yl)sulfamoylmethyl]-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]-3-phenylpropanoate (CID 102017580) is methyl (3S)-3-[(1'S,2S,4R,4'R)-1'-[di(propan-2-yl)sulfamoylmethyl]-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]-3-phenylpropanoate.

What is the SMILES notation for methyl (3S)-3-[(1'S,2S,4R,4'R)-1'-[di(propan-2-yl)sulfamoylmethyl]-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]-3-phenylpropanoate?

The canonical SMILES for methyl (3S)-3-[(1'S,2S,4R,4'R)-1'-[di(propan-2-yl)sulfamoylmethyl]-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]-3-phenylpropanoate is COC(=O)C[C@@H](c1ccccc1)[C@H]1O[C@@]2(C[C@H]3CC[C@]2(CS(=O)(=O)N(C(C)C)C(C)C)C3(C)C)OC1=O.

What is the InChIKey of methyl (3S)-3-[(1'S,2S,4R,4'R)-1'-[di(propan-2-yl)sulfamoylmethyl]-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]-3-phenylpropanoate?

The InChIKey is RIBJZVITFCPIIG-JFEJHCBNSA-N. The full InChI is InChI=1S/C28H41NO7S/c1-18(2)29(19(3)4)37(32,33)17-27-14-13-21(26(27,5)6)16-28(27)35-24(25(31)36-28)22(15-23(30)34-7)20-11-9-8-10-12-20/h8-12,18-19,21-22,24H,13-17H2,1-7H3/t21-,22+,24-,27+,28+/m1/s1.

What are the key properties of methyl (3S)-3-[(1'S,2S,4R,4'R)-1'-[di(propan-2-yl)sulfamoylmethyl]-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]-3-phenylpropanoate?

methyl (3S)-3-[(1'S,2S,4R,4'R)-1'-[di(propan-2-yl)sulfamoylmethyl]-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]-3-phenylpropanoate has a molecular weight of 535.70 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(1'S,2S,4R,4'R)-1'-[di(propan-2-yl)sulfamoylmethyl]-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]-3-phenylpropanoate is sourced from PubChem (CID 102017580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).