4-[4-[[5-[(1S,2S,5R)-2,3-dihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-1-(2-methylpyrrolidin-1-yl)butan-1-one

C32H43NO6 — CID 155372226

About 4-[4-[[5-[(1S,2S,5R)-2,3-dihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-1-(2-methylpyrrolidin-1-yl)butan-1-one

4-[4-[[5-[(1S,2S,5R)-2,3-dihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-1-(2-methylpyrrolidin-1-yl)butan-1-one (PubChem CID 155372226) has the molecular formula C32H43NO6 and a molecular weight of 537.70 g/mol. Its IUPAC name is 4-[4-[[5-[(1S,2S,5R)-2,3-dihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-1-(2-methylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

• Compound Name: 4-[4-[[5-[(1S,2S,5R)-2,3-dihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-1-(2-methylpyrrolidin-1-yl)butan-1-one
• PubChem CID: 155372226
• Molecular Formula: C32H43NO6
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.31
• IUPAC Name: 4-[4-[[5-[(1S,2S,5R)-2,3-dihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-1-(2-methylpyrrolidin-1-yl)butan-1-one
• SMILES: Cc1ccc([C@]23CC(O)[C@H](O)[C@](C(C)(C)O)(CO2)O3)cc1Cc1ccc(CCCC(=O)N2CCCC2C)cc1
• InChI: InChI=1S/C32H43NO6/c1-21-10-15-26(32-19-27(34)29(36)31(39-32,20-38-32)30(3,4)37)18-25(21)17-24-13-11-23(12-14-24)8-5-9-28(35)33-16-6-7-22(33)2/h10-15,18,22,27,29,34,36-37H,5-9,16-17,19-20H2,1-4H3/t22?,27?,29-,31-,32+/m0/s1
• InChIKey: AQTVDFUMINJUNB-VEMGAKIASA-N
• XLogP: 3.75
• TPSA: 99.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-[(1S,2S,5R)-2,3-dihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-1-(2-methylpyrrolidin-1-yl)butan-1-one?

The IUPAC name of 4-[4-[[5-[(1S,2S,5R)-2,3-dihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-1-(2-methylpyrrolidin-1-yl)butan-1-one (CID 155372226) is 4-[4-[[5-[(1S,2S,5R)-2,3-dihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-1-(2-methylpyrrolidin-1-yl)butan-1-one.

What is the SMILES notation for 4-[4-[[5-[(1S,2S,5R)-2,3-dihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-1-(2-methylpyrrolidin-1-yl)butan-1-one?

The canonical SMILES for 4-[4-[[5-[(1S,2S,5R)-2,3-dihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-1-(2-methylpyrrolidin-1-yl)butan-1-one is Cc1ccc([C@]23CC(O)[C@H](O)[C@](C(C)(C)O)(CO2)O3)cc1Cc1ccc(CCCC(=O)N2CCCC2C)cc1.

What is the InChIKey of 4-[4-[[5-[(1S,2S,5R)-2,3-dihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-1-(2-methylpyrrolidin-1-yl)butan-1-one?

The InChIKey is AQTVDFUMINJUNB-VEMGAKIASA-N. The full InChI is InChI=1S/C32H43NO6/c1-21-10-15-26(32-19-27(34)29(36)31(39-32,20-38-32)30(3,4)37)18-25(21)17-24-13-11-23(12-14-24)8-5-9-28(35)33-16-6-7-22(33)2/h10-15,18,22,27,29,34,36-37H,5-9,16-17,19-20H2,1-4H3/t22?,27?,29-,31-,32+/m0/s1.

What are the key properties of 4-[4-[[5-[(1S,2S,5R)-2,3-dihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-1-(2-methylpyrrolidin-1-yl)butan-1-one?

4-[4-[[5-[(1S,2S,5R)-2,3-dihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-1-(2-methylpyrrolidin-1-yl)butan-1-one has a molecular weight of 537.70 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[5-[(1S,2S,5R)-2,3-dihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-1-(2-methylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 155372226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).