1-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]ethyl methanesulfonate

C33H42O9S — CID 22033024

About 1-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]ethyl methanesulfonate

1-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]ethyl methanesulfonate (PubChem CID 22033024) has the molecular formula C33H42O9S and a molecular weight of 614.76 g/mol. Its IUPAC name is 1-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 1-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]ethyl methanesulfonate
• PubChem CID: 22033024
• Molecular Formula: C33H42O9S
• Molecular Weight: 614.76 g/mol
• Exact Mass: 614.25
• IUPAC Name: 1-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]ethyl methanesulfonate
• SMILES: COCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCc2ccc(OC(C)OS(C)(=O)=O)cc2)cc1
• InChI: InChI=1S/C33H42O9S/c1-24(42-43(5,34)35)41-28-14-10-25(11-15-28)8-6-7-9-31-30-19-18-29(40-23-37-4)20-32(30)38-21-33(31,2)26-12-16-27(17-13-26)39-22-36-3/h10-20,24,31H,6-9,21-23H2,1-5H3
• InChIKey: APBDPJLRDCMDGG-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.76
LogP ≤ 5	6.20
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]ethyl methanesulfonate?

The IUPAC name of 1-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]ethyl methanesulfonate (CID 22033024) is 1-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]ethyl methanesulfonate.

What is the SMILES notation for 1-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]ethyl methanesulfonate?

The canonical SMILES for 1-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]ethyl methanesulfonate is COCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCc2ccc(OC(C)OS(C)(=O)=O)cc2)cc1.

What is the InChIKey of 1-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]ethyl methanesulfonate?

The InChIKey is APBDPJLRDCMDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O9S/c1-24(42-43(5,34)35)41-28-14-10-25(11-15-28)8-6-7-9-31-30-19-18-29(40-23-37-4)20-32(30)38-21-33(31,2)26-12-16-27(17-13-26)39-22-36-3/h10-20,24,31H,6-9,21-23H2,1-5H3.

What are the key properties of 1-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]ethyl methanesulfonate?

1-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]ethyl methanesulfonate has a molecular weight of 614.76 g/mol, XLogP of 6.20, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]ethyl methanesulfonate is sourced from PubChem (CID 22033024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).