(3R,4S,5R,6R)-2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol

C49H47FO7 — CID 142728706

About (3R,4S,5R,6R)-2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol

(3R,4S,5R,6R)-2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol (PubChem CID 142728706) has the molecular formula C49H47FO7 and a molecular weight of 766.91 g/mol. Its IUPAC name is (3R,4S,5R,6R)-2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol.

Molecular Properties

• Compound Name: (3R,4S,5R,6R)-2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
• PubChem CID: 142728706
• Molecular Formula: C49H47FO7
• Molecular Weight: 766.91 g/mol
• Exact Mass: 766.33
• IUPAC Name: (3R,4S,5R,6R)-2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
• SMILES: OC1(c2cc3c(c(Cc4ccc(F)cc4)c2)OCC3)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C49H47FO7/c50-43-23-21-35(22-24-43)27-41-29-42(28-40-25-26-53-45(40)41)49(51)48(56-33-39-19-11-4-12-20-39)47(55-32-38-17-9-3-10-18-38)46(54-31-37-15-7-2-8-16-37)44(57-49)34-52-30-36-13-5-1-6-14-36/h1-24,28-29,44,46-48,51H,25-27,30-34H2/t44-,46-,47+,48-,49?/m1/s1
• InChIKey: DWZWZNWQVRPLFS-QFXKNAONSA-N
• XLogP: 8.87
• TPSA: 75.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.91
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?

The IUPAC name of (3R,4S,5R,6R)-2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol (CID 142728706) is (3R,4S,5R,6R)-2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol.

What is the SMILES notation for (3R,4S,5R,6R)-2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?

The canonical SMILES for (3R,4S,5R,6R)-2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol is OC1(c2cc3c(c(Cc4ccc(F)cc4)c2)OCC3)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of (3R,4S,5R,6R)-2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?

The InChIKey is DWZWZNWQVRPLFS-QFXKNAONSA-N. The full InChI is InChI=1S/C49H47FO7/c50-43-23-21-35(22-24-43)27-41-29-42(28-40-25-26-53-45(40)41)49(51)48(56-33-39-19-11-4-12-20-39)47(55-32-38-17-9-3-10-18-38)46(54-31-37-15-7-2-8-16-37)44(57-49)34-52-30-36-13-5-1-6-14-36/h1-24,28-29,44,46-48,51H,25-27,30-34H2/t44-,46-,47+,48-,49?/m1/s1.

What are the key properties of (3R,4S,5R,6R)-2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?

(3R,4S,5R,6R)-2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol has a molecular weight of 766.91 g/mol, XLogP of 8.87, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5R,6R)-2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol is sourced from PubChem (CID 142728706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).