7-chloro-6-[(4-methoxyphenyl)methyl]-4-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran

C38H57ClO7 — CID 90089106

About 7-chloro-6-[(4-methoxyphenyl)methyl]-4-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran

7-chloro-6-[(4-methoxyphenyl)methyl]-4-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran (PubChem CID 90089106) has the molecular formula C38H57ClO7 and a molecular weight of 661.32 g/mol. Its IUPAC name is 7-chloro-6-[(4-methoxyphenyl)methyl]-4-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran.

Molecular Properties

• Compound Name: 7-chloro-6-[(4-methoxyphenyl)methyl]-4-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran
• PubChem CID: 90089106
• Molecular Formula: C38H57ClO7
• Molecular Weight: 661.32 g/mol
• Exact Mass: 660.38
• IUPAC Name: 7-chloro-6-[(4-methoxyphenyl)methyl]-4-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran
• SMILES: CCCCOC[C@H]1OC(c2cc(Cc3ccc(OC)cc3)c(Cl)c3c2CCO3)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
• InChI: InChI=1S/C38H57ClO7/c1-6-10-19-41-26-32-36(42-20-11-7-2)38(44-22-13-9-4)37(43-21-12-8-3)35(46-32)31-25-28(33(39)34-30(31)18-23-45-34)24-27-14-16-29(40-5)17-15-27/h14-17,25,32,35-38H,6-13,18-24,26H2,1-5H3/t32-,35?,36-,37+,38+/m1/s1
• InChIKey: AJHNZZPQYQHENL-WSORBNILSA-N
• XLogP: 8.69
• TPSA: 64.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.32
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[(4-methoxyphenyl)methyl]-4-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran?

The IUPAC name of 7-chloro-6-[(4-methoxyphenyl)methyl]-4-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran (CID 90089106) is 7-chloro-6-[(4-methoxyphenyl)methyl]-4-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran.

What is the SMILES notation for 7-chloro-6-[(4-methoxyphenyl)methyl]-4-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran?

The canonical SMILES for 7-chloro-6-[(4-methoxyphenyl)methyl]-4-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran is CCCCOC[C@H]1OC(c2cc(Cc3ccc(OC)cc3)c(Cl)c3c2CCO3)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.

What is the InChIKey of 7-chloro-6-[(4-methoxyphenyl)methyl]-4-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran?

The InChIKey is AJHNZZPQYQHENL-WSORBNILSA-N. The full InChI is InChI=1S/C38H57ClO7/c1-6-10-19-41-26-32-36(42-20-11-7-2)38(44-22-13-9-4)37(43-21-12-8-3)35(46-32)31-25-28(33(39)34-30(31)18-23-45-34)24-27-14-16-29(40-5)17-15-27/h14-17,25,32,35-38H,6-13,18-24,26H2,1-5H3/t32-,35?,36-,37+,38+/m1/s1.

What are the key properties of 7-chloro-6-[(4-methoxyphenyl)methyl]-4-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran?

7-chloro-6-[(4-methoxyphenyl)methyl]-4-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran has a molecular weight of 661.32 g/mol, XLogP of 8.69, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-6-[(4-methoxyphenyl)methyl]-4-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 90089106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).