1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[2-[(2R)-oxolan-2-yl]ethylsulfonyl]phenyl]phenyl]ethanone

C30H30O6S — CID 161433402

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[2-[(2R)-oxolan-2-yl]ethylsulfonyl]phenyl]phenyl]ethanone

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[2-[(2R)-oxolan-2-yl]ethylsulfonyl]phenyl]phenyl]ethanone (PubChem CID 161433402) has the molecular formula C30H30O6S and a molecular weight of 518.63 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[2-[(2R)-oxolan-2-yl]ethylsulfonyl]phenyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[2-[(2R)-oxolan-2-yl]ethylsulfonyl]phenyl]phenyl]ethanone
• PubChem CID: 161433402
• Molecular Formula: C30H30O6S
• Molecular Weight: 518.63 g/mol
• Exact Mass: 518.18
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[2-[(2R)-oxolan-2-yl]ethylsulfonyl]phenyl]phenyl]ethanone
• SMILES: O=C(Cc1cccc(-c2ccc(S(=O)(=O)CC[C@H]3CCCO3)cc2)c1)C1(c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C30H30O6S/c31-29(30(13-14-30)24-8-11-27-28(19-24)36-20-35-27)18-21-3-1-4-23(17-21)22-6-9-26(10-7-22)37(32,33)16-12-25-5-2-15-34-25/h1,3-4,6-11,17,19,25H,2,5,12-16,18,20H2/t25-/m1/s1
• InChIKey: CGCJQXOCEGJKBG-RUZDIDTESA-N
• XLogP: 5.27
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.63
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[2-[(2R)-oxolan-2-yl]ethylsulfonyl]phenyl]phenyl]ethanone?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[2-[(2R)-oxolan-2-yl]ethylsulfonyl]phenyl]phenyl]ethanone (CID 161433402) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[2-[(2R)-oxolan-2-yl]ethylsulfonyl]phenyl]phenyl]ethanone.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[2-[(2R)-oxolan-2-yl]ethylsulfonyl]phenyl]phenyl]ethanone?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[2-[(2R)-oxolan-2-yl]ethylsulfonyl]phenyl]phenyl]ethanone is O=C(Cc1cccc(-c2ccc(S(=O)(=O)CC[C@H]3CCCO3)cc2)c1)C1(c2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[2-[(2R)-oxolan-2-yl]ethylsulfonyl]phenyl]phenyl]ethanone?

The InChIKey is CGCJQXOCEGJKBG-RUZDIDTESA-N. The full InChI is InChI=1S/C30H30O6S/c31-29(30(13-14-30)24-8-11-27-28(19-24)36-20-35-27)18-21-3-1-4-23(17-21)22-6-9-26(10-7-22)37(32,33)16-12-25-5-2-15-34-25/h1,3-4,6-11,17,19,25H,2,5,12-16,18,20H2/t25-/m1/s1.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[2-[(2R)-oxolan-2-yl]ethylsulfonyl]phenyl]phenyl]ethanone?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[2-[(2R)-oxolan-2-yl]ethylsulfonyl]phenyl]phenyl]ethanone has a molecular weight of 518.63 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[2-[(2R)-oxolan-2-yl]ethylsulfonyl]phenyl]phenyl]ethanone is sourced from PubChem (CID 161433402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).