1-O-benzyl 6-O-[2-[3-(methoxymethoxy)-4-phenylmethoxyphenyl]-4-oxo-2,3-dihydrochromen-3-yl] hexanedioate

C37H36O9 — CID 118372786

About 1-O-benzyl 6-O-[2-[3-(methoxymethoxy)-4-phenylmethoxyphenyl]-4-oxo-2,3-dihydrochromen-3-yl] hexanedioate

1-O-benzyl 6-O-[2-[3-(methoxymethoxy)-4-phenylmethoxyphenyl]-4-oxo-2,3-dihydrochromen-3-yl] hexanedioate (PubChem CID 118372786) has the molecular formula C37H36O9 and a molecular weight of 624.69 g/mol. Its IUPAC name is 1-O-benzyl 6-O-[2-[3-(methoxymethoxy)-4-phenylmethoxyphenyl]-4-oxo-2,3-dihydrochromen-3-yl] hexanedioate.

Molecular Properties

• Compound Name: 1-O-benzyl 6-O-[2-[3-(methoxymethoxy)-4-phenylmethoxyphenyl]-4-oxo-2,3-dihydrochromen-3-yl] hexanedioate
• PubChem CID: 118372786
• Molecular Formula: C37H36O9
• Molecular Weight: 624.69 g/mol
• Exact Mass: 624.24
• IUPAC Name: 1-O-benzyl 6-O-[2-[3-(methoxymethoxy)-4-phenylmethoxyphenyl]-4-oxo-2,3-dihydrochromen-3-yl] hexanedioate
• SMILES: COCOc1cc(C2Oc3ccccc3C(=O)C2OC(=O)CCCCC(=O)OCc2ccccc2)ccc1OCc1ccccc1
• InChI: InChI=1S/C37H36O9/c1-41-25-44-32-22-28(20-21-31(32)42-23-26-12-4-2-5-13-26)36-37(35(40)29-16-8-9-17-30(29)45-36)46-34(39)19-11-10-18-33(38)43-24-27-14-6-3-7-15-27/h2-9,12-17,20-22,36-37H,10-11,18-19,23-25H2,1H3
• InChIKey: HATJTTULBIGFTQ-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.69
LogP ≤ 5	6.78
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'}

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 6-O-[2-[3-(methoxymethoxy)-4-phenylmethoxyphenyl]-4-oxo-2,3-dihydrochromen-3-yl] hexanedioate?

The IUPAC name of 1-O-benzyl 6-O-[2-[3-(methoxymethoxy)-4-phenylmethoxyphenyl]-4-oxo-2,3-dihydrochromen-3-yl] hexanedioate (CID 118372786) is 1-O-benzyl 6-O-[2-[3-(methoxymethoxy)-4-phenylmethoxyphenyl]-4-oxo-2,3-dihydrochromen-3-yl] hexanedioate.

What is the SMILES notation for 1-O-benzyl 6-O-[2-[3-(methoxymethoxy)-4-phenylmethoxyphenyl]-4-oxo-2,3-dihydrochromen-3-yl] hexanedioate?

The canonical SMILES for 1-O-benzyl 6-O-[2-[3-(methoxymethoxy)-4-phenylmethoxyphenyl]-4-oxo-2,3-dihydrochromen-3-yl] hexanedioate is COCOc1cc(C2Oc3ccccc3C(=O)C2OC(=O)CCCCC(=O)OCc2ccccc2)ccc1OCc1ccccc1.

What is the InChIKey of 1-O-benzyl 6-O-[2-[3-(methoxymethoxy)-4-phenylmethoxyphenyl]-4-oxo-2,3-dihydrochromen-3-yl] hexanedioate?

The InChIKey is HATJTTULBIGFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36O9/c1-41-25-44-32-22-28(20-21-31(32)42-23-26-12-4-2-5-13-26)36-37(35(40)29-16-8-9-17-30(29)45-36)46-34(39)19-11-10-18-33(38)43-24-27-14-6-3-7-15-27/h2-9,12-17,20-22,36-37H,10-11,18-19,23-25H2,1H3.

What are the key properties of 1-O-benzyl 6-O-[2-[3-(methoxymethoxy)-4-phenylmethoxyphenyl]-4-oxo-2,3-dihydrochromen-3-yl] hexanedioate?

1-O-benzyl 6-O-[2-[3-(methoxymethoxy)-4-phenylmethoxyphenyl]-4-oxo-2,3-dihydrochromen-3-yl] hexanedioate has a molecular weight of 624.69 g/mol, XLogP of 6.78, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 6-O-[2-[3-(methoxymethoxy)-4-phenylmethoxyphenyl]-4-oxo-2,3-dihydrochromen-3-yl] hexanedioate is sourced from PubChem (CID 118372786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).