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

C34H33FO6 — CID 22058961

IUPAC1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
SMILESCOc1ccc(C(OCC23COC(C(c4ccc(F)c(C)c4)O2)C3O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=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
InChIKeyAWEZWJUAARORBH-UHFFFAOYSA-N
MW556.63 g/mol
LogP5.73
Rot. Bonds9

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

1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol (PubChem CID 22058961) has the molecular formula C34H33FO6 and a molecular weight of 556.63 g/mol. Its IUPAC name is 1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol.

Molecular Properties

Compound Name1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
PubChem CID22058961
Molecular FormulaC34H33FO6
Molecular Weight556.63 g/mol
Exact Mass556.23
IUPAC Name1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
SMILESCOc1ccc(C(OCC23COC(C(c4ccc(F)c(C)c4)O2)C3O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=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
InChIKeyAWEZWJUAARORBH-UHFFFAOYSA-N
XLogP5.73
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.63
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
The IUPAC name of 1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol (CID 22058961) is 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 1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
The canonical SMILES for 1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol is COc1ccc(C(OCC23COC(C(c4ccc(F)c(C)c4)O2)C3O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
The InChIKey is AWEZWJUAARORBH-UHFFFAOYSA-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.
What are the key properties of 1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
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 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 22058961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).