ethyl [6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate;2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol

C47H58F2O10 — CID 158448449

IUPACethyl [6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate;2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
SMILESCCOC(=O)OCC1OC(c2ccc(C)c(Cc3ccc(CC)cc3)c2)C(O)C(O)C1F.CCc1ccc(Cc2cc(C3OC(CO)C(F)C(O)C3O)ccc2C)cc1
InChIInChI=1S/C25H31FO6.C22H27FO4/c1-4-16-7-9-17(10-8-16)12-19-13-18(11-6-15(19)3)24-23(28)22(27)21(26)20(32-24)14-31-25(29)30-5-2;1-3-14-5-7-15(8-6-14)10-17-11-16(9-4-13(17)2)22-21(26)20(25)19(23)18(12-24)27-22/h6-11,13,20-24,27-28H,4-5,12,14H2,1-3H3;4-9,11,18-22,24-26H,3,10,12H2,1-2H3
InChIKeyHDRISDCXANQNBK-UHFFFAOYSA-N
MW820.97 g/mol
LogP6.46
Rot. Bonds12

About ethyl [6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate;2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol

ethyl [6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate;2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 158448449) has the molecular formula C47H58F2O10 and a molecular weight of 820.97 g/mol. Its IUPAC name is ethyl [6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate;2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Nameethyl [6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate;2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID158448449
Molecular FormulaC47H58F2O10
Molecular Weight820.97 g/mol
Exact Mass820.40
IUPAC Nameethyl [6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate;2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
SMILESCCOC(=O)OCC1OC(c2ccc(C)c(Cc3ccc(CC)cc3)c2)C(O)C(O)C1F.CCc1ccc(Cc2cc(C3OC(CO)C(F)C(O)C3O)ccc2C)cc1
InChIInChI=1S/C25H31FO6.C22H27FO4/c1-4-16-7-9-17(10-8-16)12-19-13-18(11-6-15(19)3)24-23(28)22(27)21(26)20(32-24)14-31-25(29)30-5-2;1-3-14-5-7-15(8-6-14)10-17-11-16(9-4-13(17)2)22-21(26)20(25)19(23)18(12-24)27-22/h6-11,13,20-24,27-28H,4-5,12,14H2,1-3H3;4-9,11,18-22,24-26H,3,10,12H2,1-2H3
InChIKeyHDRISDCXANQNBK-UHFFFAOYSA-N
XLogP6.46
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.97
LogP ≤ 56.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze ethyl [6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate;2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol with MolForge

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Related Compounds

ethyl [6-[3-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)phenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate
CID 58178539
sodium;ethyl [3-fluoro-6-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxyoxan-2-yl]methyl carbonate;ethyl [3-fluoro-6-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dimethyloxan-2-yl]methyl carbonate;5-fluoro-2-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol;methanolate
CID 158135687
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 124643535
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(18F)fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 71491052
2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 58178469
(2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;carbonyl difluoride
CID 157414922
(2S,3R,4R,5S,6R)-2-[3-[[4-(1-hydroxycyclobutyl)phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67579450
(2S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one
CID 145042029
(2S,3R,4R,5S,6R)-2-[3-[[4-[(1R)-3-hydroxycyclopentyl]oxyphenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143419856
(2S,3R,4R,5S,6R)-2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrate
CID 143419862
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(4-pyrimidin-5-yloxyphenyl)methyl]phenyl]oxane-3,4,5-triol
CID 59167837
(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]oxane-3,4,5-triol
CID 71085530

Frequently Asked Questions

What is the IUPAC name of ethyl [6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate;2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of ethyl [6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate;2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol (CID 158448449) is ethyl [6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate;2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for ethyl [6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate;2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for ethyl [6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate;2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol is CCOC(=O)OCC1OC(c2ccc(C)c(Cc3ccc(CC)cc3)c2)C(O)C(O)C1F.CCc1ccc(Cc2cc(C3OC(CO)C(F)C(O)C3O)ccc2C)cc1.
What is the InChIKey of ethyl [6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate;2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is HDRISDCXANQNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FO6.C22H27FO4/c1-4-16-7-9-17(10-8-16)12-19-13-18(11-6-15(19)3)24-23(28)22(27)21(26)20(32-24)14-31-25(29)30-5-2;1-3-14-5-7-15(8-6-14)10-17-11-16(9-4-13(17)2)22-21(26)20(25)19(23)18(12-24)27-22/h6-11,13,20-24,27-28H,4-5,12,14H2,1-3H3;4-9,11,18-22,24-26H,3,10,12H2,1-2H3.
What are the key properties of ethyl [6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate;2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
ethyl [6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate;2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 820.97 g/mol, XLogP of 6.46, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate;2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 158448449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).