1-[3-(4-bromobutoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one

C29H39BrO9S — CID 15078306

About 1-[3-(4-bromobutoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one

1-[3-(4-bromobutoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one (PubChem CID 15078306) has the molecular formula C29H39BrO9S and a molecular weight of 643.59 g/mol. Its IUPAC name is 1-[3-(4-bromobutoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one.

Molecular Properties

• Compound Name: 1-[3-(4-bromobutoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one
• PubChem CID: 15078306
• Molecular Formula: C29H39BrO9S
• Molecular Weight: 643.59 g/mol
• Exact Mass: 642.15
• IUPAC Name: 1-[3-(4-bromobutoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one
• SMILES: CCCOc1c(OCCCCBr)cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O
• InChI: InChI=1S/C29H39BrO9S/c1-6-12-38-29-26(37-13-8-7-11-30)16-21(17-27(29)40(32,33)18-19(2)31)23-10-9-22(39-23)20-14-24(34-3)28(36-5)25(15-20)35-4/h14-17,22-23H,6-13,18H2,1-5H3/t22-,23-/m1/s1
• InChIKey: NPUQBENUMDKMEW-DHIUTWEWSA-N
• XLogP: 6.01
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.59
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromobutoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one?

The IUPAC name of 1-[3-(4-bromobutoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one (CID 15078306) is 1-[3-(4-bromobutoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one.

What is the SMILES notation for 1-[3-(4-bromobutoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one?

The canonical SMILES for 1-[3-(4-bromobutoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one is CCCOc1c(OCCCCBr)cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O.

What is the InChIKey of 1-[3-(4-bromobutoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one?

The InChIKey is NPUQBENUMDKMEW-DHIUTWEWSA-N. The full InChI is InChI=1S/C29H39BrO9S/c1-6-12-38-29-26(37-13-8-7-11-30)16-21(17-27(29)40(32,33)18-19(2)31)23-10-9-22(39-23)20-14-24(34-3)28(36-5)25(15-20)35-4/h14-17,22-23H,6-13,18H2,1-5H3/t22-,23-/m1/s1.

What are the key properties of 1-[3-(4-bromobutoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one?

1-[3-(4-bromobutoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one has a molecular weight of 643.59 g/mol, XLogP of 6.01, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-bromobutoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one is sourced from PubChem (CID 15078306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).