1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)-3-methylbutyl]sulfanylphenyl]phenyl]ethanone;dihydrate

C30H36O6S — CID 160512742

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)-3-methylbutyl]sulfanylphenyl]phenyl]ethanone;dihydrate

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)-3-methylbutyl]sulfanylphenyl]phenyl]ethanone;dihydrate (PubChem CID 160512742) has the molecular formula C30H36O6S and a molecular weight of 524.68 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)-3-methylbutyl]sulfanylphenyl]phenyl]ethanone;dihydrate.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)-3-methylbutyl]sulfanylphenyl]phenyl]ethanone;dihydrate
• PubChem CID: 160512742
• Molecular Formula: C30H36O6S
• Molecular Weight: 524.68 g/mol
• Exact Mass: 524.22
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)-3-methylbutyl]sulfanylphenyl]phenyl]ethanone;dihydrate
• SMILES: CC(C)[C@H](CO)CSc1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2)cc1.O.O
• InChI: InChI=1S/C30H32O4S.2H2O/c1-20(2)24(17-31)18-35-26-9-6-22(7-10-26)23-5-3-4-21(14-23)15-29(32)30(12-13-30)25-8-11-27-28(16-25)34-19-33-27;;/h3-11,14,16,20,24,31H,12-13,15,17-19H2,1-2H3;2*1H2/t24-;;/m1../s1
• InChIKey: UESGEKMVIIGLHV-PPLJNSMQSA-N
• XLogP: 4.63
• TPSA: 118.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.68
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)-3-methylbutyl]sulfanylphenyl]phenyl]ethanone;dihydrate?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)-3-methylbutyl]sulfanylphenyl]phenyl]ethanone;dihydrate (CID 160512742) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)-3-methylbutyl]sulfanylphenyl]phenyl]ethanone;dihydrate.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)-3-methylbutyl]sulfanylphenyl]phenyl]ethanone;dihydrate?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)-3-methylbutyl]sulfanylphenyl]phenyl]ethanone;dihydrate is CC(C)[C@H](CO)CSc1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2)cc1.O.O.

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)-3-methylbutyl]sulfanylphenyl]phenyl]ethanone;dihydrate?

The InChIKey is UESGEKMVIIGLHV-PPLJNSMQSA-N. The full InChI is InChI=1S/C30H32O4S.2H2O/c1-20(2)24(17-31)18-35-26-9-6-22(7-10-26)23-5-3-4-21(14-23)15-29(32)30(12-13-30)25-8-11-27-28(16-25)34-19-33-27;;/h3-11,14,16,20,24,31H,12-13,15,17-19H2,1-2H3;2*1H2/t24-;;/m1../s1.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)-3-methylbutyl]sulfanylphenyl]phenyl]ethanone;dihydrate?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)-3-methylbutyl]sulfanylphenyl]phenyl]ethanone;dihydrate has a molecular weight of 524.68 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)-3-methylbutyl]sulfanylphenyl]phenyl]ethanone;dihydrate is sourced from PubChem (CID 160512742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).