[(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol

C44H45ClF2O8 — CID 118377800

IUPAC[(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
SMILESCCOc1ccc(Cc2cc([C@]3(OC)OC(CO)(CO)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)c(F)c1F
InChIInChI=1S/C44H45ClF2O8/c1-3-51-37-22-19-33(38(46)39(37)47)23-34-24-35(20-21-36(34)45)44(50-2)42(54-27-32-17-11-6-12-18-32)40(52-25-30-13-7-4-8-14-30)41(43(28-48,29-49)55-44)53-26-31-15-9-5-10-16-31/h4-22,24,40-42,48-49H,3,23,25-29H2,1-2H3/t40-,41+,42+,44-/m0/s1
InChIKeyXEKCDAZLPFCXME-XGHYLEMPSA-N
MW775.29 g/mol
LogP7.92
Rot. Bonds17

About [(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol

[(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol (PubChem CID 118377800) has the molecular formula C44H45ClF2O8 and a molecular weight of 775.29 g/mol. Its IUPAC name is [(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol.

Molecular Properties

Compound Name[(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
PubChem CID118377800
Molecular FormulaC44H45ClF2O8
Molecular Weight775.29 g/mol
Exact Mass774.28
IUPAC Name[(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
SMILESCCOc1ccc(Cc2cc([C@]3(OC)OC(CO)(CO)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)c(F)c1F
InChIInChI=1S/C44H45ClF2O8/c1-3-51-37-22-19-33(38(46)39(37)47)23-34-24-35(20-21-36(34)45)44(50-2)42(54-27-32-17-11-6-12-18-32)40(52-25-30-13-7-4-8-14-30)41(43(28-48,29-49)55-44)53-26-31-15-9-5-10-16-31/h4-22,24,40-42,48-49H,3,23,25-29H2,1-2H3/t40-,41+,42+,44-/m0/s1
InChIKeyXEKCDAZLPFCXME-XGHYLEMPSA-N
XLogP7.92
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.29
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol with MolForge

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Related Compounds

[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol
CID 118391122
(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde
CID 118377880
[5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-3,4-bis(phenylmethoxy)-6,7-dioxabicyclo[3.1.1]heptan-1-yl]methanol
CID 123747522
(5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-6,7,8-tris(phenylmethoxy)-1,4-dioxaspiro[2.5]octane
CID 144747204
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde
CID 118377862
[6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 77386931
[(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
CID 86685114
(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 144747191
[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 123655223
[(3S,4S,5R)-6-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol
CID 122451109
[(1S,3S,5R)-5-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
CID 144812975
(3R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 145093462

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?
The IUPAC name of [(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol (CID 118377800) is [(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol.
What is the SMILES notation for [(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?
The canonical SMILES for [(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol is CCOc1ccc(Cc2cc([C@]3(OC)OC(CO)(CO)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)c(F)c1F.
What is the InChIKey of [(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?
The InChIKey is XEKCDAZLPFCXME-XGHYLEMPSA-N. The full InChI is InChI=1S/C44H45ClF2O8/c1-3-51-37-22-19-33(38(46)39(37)47)23-34-24-35(20-21-36(34)45)44(50-2)42(54-27-32-17-11-6-12-18-32)40(52-25-30-13-7-4-8-14-30)41(43(28-48,29-49)55-44)53-26-31-15-9-5-10-16-31/h4-22,24,40-42,48-49H,3,23,25-29H2,1-2H3/t40-,41+,42+,44-/m0/s1.
What are the key properties of [(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?
[(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol has a molecular weight of 775.29 g/mol, XLogP of 7.92, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol is sourced from PubChem (CID 118377800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).