1-[5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanone

C45H46O7 — CID 144812569

IUPAC1-[5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanone
SMILESCCOc1ccc(Cc2cc(C34OCC(C(C)=O)(O3)C(OCc3ccccc3)C(OCc3ccccc3)C4OCc3ccccc3)ccc2C)cc1
InChIInChI=1S/C45H46O7/c1-4-47-40-24-21-34(22-25-40)26-38-27-39(23-20-32(38)2)45-43(50-30-37-18-12-7-13-19-37)41(48-28-35-14-8-5-9-15-35)42(44(52-45,31-51-45)33(3)46)49-29-36-16-10-6-11-17-36/h5-25,27,41-43H,4,26,28-31H2,1-3H3
InChIKeyUUZUFIXDWITGAC-UHFFFAOYSA-N
MW698.86 g/mol
LogP8.28
Rot. Bonds15

About 1-[5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanone

1-[5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanone (PubChem CID 144812569) has the molecular formula C45H46O7 and a molecular weight of 698.86 g/mol. Its IUPAC name is 1-[5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanone
PubChem CID144812569
Molecular FormulaC45H46O7
Molecular Weight698.86 g/mol
Exact Mass698.32
IUPAC Name1-[5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanone
SMILESCCOc1ccc(Cc2cc(C34OCC(C(C)=O)(O3)C(OCc3ccccc3)C(OCc3ccccc3)C4OCc3ccccc3)ccc2C)cc1
InChIInChI=1S/C45H46O7/c1-4-47-40-24-21-34(22-25-40)26-38-27-39(23-20-32(38)2)45-43(50-30-37-18-12-7-13-19-37)41(48-28-35-14-8-5-9-15-35)42(44(52-45,31-51-45)33(3)46)49-29-36-16-10-6-11-17-36/h5-25,27,41-43H,4,26,28-31H2,1-3H3
InChIKeyUUZUFIXDWITGAC-UHFFFAOYSA-N
XLogP8.28
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.86
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanone?
The IUPAC name of 1-[5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanone (CID 144812569) is 1-[5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanone.
What is the SMILES notation for 1-[5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanone?
The canonical SMILES for 1-[5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanone is CCOc1ccc(Cc2cc(C34OCC(C(C)=O)(O3)C(OCc3ccccc3)C(OCc3ccccc3)C4OCc3ccccc3)ccc2C)cc1.
What is the InChIKey of 1-[5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanone?
The InChIKey is UUZUFIXDWITGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46O7/c1-4-47-40-24-21-34(22-25-40)26-38-27-39(23-20-32(38)2)45-43(50-30-37-18-12-7-13-19-37)41(48-28-35-14-8-5-9-15-35)42(44(52-45,31-51-45)33(3)46)49-29-36-16-10-6-11-17-36/h5-25,27,41-43H,4,26,28-31H2,1-3H3.
What are the key properties of 1-[5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanone?
1-[5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanone has a molecular weight of 698.86 g/mol, XLogP of 8.28, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanone is sourced from PubChem (CID 144812569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).