1-[(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene

C49H48F2O6 — CID 71618045

IUPAC1-[(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene
SMILESCOc1ccc(Cc2ccccc2O[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)C2(F)F)cc1
InChIInChI=1S/C49H48F2O6/c1-52-42-28-26-36(27-29-42)30-41-24-14-15-25-44(41)57-48-47(56-34-40-22-12-5-13-23-40)46(55-33-39-20-10-4-11-21-39)45(54-32-38-18-8-3-9-19-38)43(49(48,50)51)35-53-31-37-16-6-2-7-17-37/h2-29,43,45-48H,30-35H2,1H3/t43-,45-,46+,47-,48+/m1/s1
InChIKeyNZEAYJZKRYSZSN-RXNGZXBYSA-N
MW770.91 g/mol
LogP10.27
Rot. Bonds18

About 1-[(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene

1-[(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene (PubChem CID 71618045) has the molecular formula C49H48F2O6 and a molecular weight of 770.91 g/mol. Its IUPAC name is 1-[(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene.

Molecular Properties

Compound Name1-[(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene
PubChem CID71618045
Molecular FormulaC49H48F2O6
Molecular Weight770.91 g/mol
Exact Mass770.34
IUPAC Name1-[(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene
SMILESCOc1ccc(Cc2ccccc2O[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)C2(F)F)cc1
InChIInChI=1S/C49H48F2O6/c1-52-42-28-26-36(27-29-42)30-41-24-14-15-25-44(41)57-48-47(56-34-40-22-12-5-13-23-40)46(55-33-39-20-10-4-11-21-39)45(54-32-38-18-8-3-9-19-38)43(49(48,50)51)35-53-31-37-16-6-2-7-17-37/h2-29,43,45-48H,30-35H2,1H3/t43-,45-,46+,47-,48+/m1/s1
InChIKeyNZEAYJZKRYSZSN-RXNGZXBYSA-N
XLogP10.27
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.91
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene?
The IUPAC name of 1-[(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene (CID 71618045) is 1-[(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene.
What is the SMILES notation for 1-[(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene?
The canonical SMILES for 1-[(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene is COc1ccc(Cc2ccccc2O[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)C2(F)F)cc1.
What is the InChIKey of 1-[(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene?
The InChIKey is NZEAYJZKRYSZSN-RXNGZXBYSA-N. The full InChI is InChI=1S/C49H48F2O6/c1-52-42-28-26-36(27-29-42)30-41-24-14-15-25-44(41)57-48-47(56-34-40-22-12-5-13-23-40)46(55-33-39-20-10-4-11-21-39)45(54-32-38-18-8-3-9-19-38)43(49(48,50)51)35-53-31-37-16-6-2-7-17-37/h2-29,43,45-48H,30-35H2,1H3/t43-,45-,46+,47-,48+/m1/s1.
What are the key properties of 1-[(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene?
1-[(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene has a molecular weight of 770.91 g/mol, XLogP of 10.27, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene is sourced from PubChem (CID 71618045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).