(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol

C34H33FO6 — CID 10875369

About (1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol

(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol (PubChem CID 10875369) has the molecular formula C34H33FO6 and a molecular weight of 556.63 g/mol. Its IUPAC name is (1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol.

Molecular Properties

• Compound Name: (1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
• PubChem CID: 10875369
• Molecular Formula: C34H33FO6
• Molecular Weight: 556.63 g/mol
• Exact Mass: 556.23
• IUPAC Name: (1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
• SMILES: COc1ccc(C(OC[C@@]23CO[C@@H]([C@H](c4ccc(F)c(C)c4)O2)[C@@H]3O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C34H33FO6/c1-22-19-23(9-18-29(22)35)30-31-32(36)33(41-30,20-39-31)21-40-34(24-7-5-4-6-8-24,25-10-14-27(37-2)15-11-25)26-12-16-28(38-3)17-13-26/h4-19,30-32,36H,20-21H2,1-3H3/t30-,31-,32-,33+/m0/s1
• InChIKey: AWEZWJUAARORBH-ZWDYZTTJSA-N
• XLogP: 5.73
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.63
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol?

The IUPAC name of (1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol (CID 10875369) is (1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol.

What is the SMILES notation for (1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol?

The canonical SMILES for (1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol is COc1ccc(C(OC[C@@]23CO[C@@H]([C@H](c4ccc(F)c(C)c4)O2)[C@@H]3O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of (1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol?

The InChIKey is AWEZWJUAARORBH-ZWDYZTTJSA-N. The full InChI is InChI=1S/C34H33FO6/c1-22-19-23(9-18-29(22)35)30-31-32(36)33(41-30,20-39-31)21-40-34(24-7-5-4-6-8-24,25-10-14-27(37-2)15-11-25)26-12-16-28(38-3)17-13-26/h4-19,30-32,36H,20-21H2,1-3H3/t30-,31-,32-,33+/m0/s1.

What are the key properties of (1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol?

(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol has a molecular weight of 556.63 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol is sourced from PubChem (CID 10875369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).