[(1R,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl] methanesulfonate

C26H40O9S — CID 53233631

About [(1R,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl] methanesulfonate

[(1R,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl] methanesulfonate (PubChem CID 53233631) has the molecular formula C26H40O9S and a molecular weight of 528.66 g/mol. Its IUPAC name is [(1R,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl] methanesulfonate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl] methanesulfonate
• PubChem CID: 53233631
• Molecular Formula: C26H40O9S
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.24
• IUPAC Name: [(1R,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl] methanesulfonate
• SMILES: COCCCOc1cc(C(=O)[C@@H](C[C@@H](OS(C)(=O)=O)[C@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OC
• InChI: InChI=1S/C26H40O9S/c1-16(2)19(14-24(35-36(7,29)30)23-15-20(17(3)4)26(28)34-23)25(27)18-9-10-21(32-6)22(13-18)33-12-8-11-31-5/h9-10,13,16-17,19-20,23-24H,8,11-12,14-15H2,1-7H3/t19-,20-,23+,24+/m0/s1
• InChIKey: GAHZTJDXYXAFLH-UWXQAFAOSA-N
• XLogP: 3.89
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	3.89
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl] methanesulfonate?

The IUPAC name of [(1R,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl] methanesulfonate (CID 53233631) is [(1R,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl] methanesulfonate.

What is the SMILES notation for [(1R,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl] methanesulfonate?

The canonical SMILES for [(1R,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl] methanesulfonate is COCCCOc1cc(C(=O)[C@@H](C[C@@H](OS(C)(=O)=O)[C@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OC.

What is the InChIKey of [(1R,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl] methanesulfonate?

The InChIKey is GAHZTJDXYXAFLH-UWXQAFAOSA-N. The full InChI is InChI=1S/C26H40O9S/c1-16(2)19(14-24(35-36(7,29)30)23-15-20(17(3)4)26(28)34-23)25(27)18-9-10-21(32-6)22(13-18)33-12-8-11-31-5/h9-10,13,16-17,19-20,23-24H,8,11-12,14-15H2,1-7H3/t19-,20-,23+,24+/m0/s1.

What are the key properties of [(1R,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl] methanesulfonate?

[(1R,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl] methanesulfonate has a molecular weight of 528.66 g/mol, XLogP of 3.89, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl] methanesulfonate is sourced from PubChem (CID 53233631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).