[(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

C38H41ClF2O7 — CID 118391122

IUPAC[(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
SMILESCCOc1ccc(Cc2cc([C@]3(OC)OC(CO)(CO)[C@@H](C)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)c(F)c1F
InChIInChI=1S/C38H41ClF2O7/c1-4-45-32-18-15-28(33(40)34(32)41)19-29-20-30(16-17-31(29)39)38(44-3)36(47-22-27-13-9-6-10-14-27)35(25(2)37(23-42,24-43)48-38)46-21-26-11-7-5-8-12-26/h5-18,20,25,35-36,42-43H,4,19,21-24H2,1-3H3/t25-,35-,36+,38-/m0/s1
InChIKeyRHKKLALSWAMYJE-CWFPHXBFSA-N
MW683.19 g/mol
LogP6.97
Rot. Bonds14

About [(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

[(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 (PubChem CID 118391122) has the molecular formula C38H41ClF2O7 and a molecular weight of 683.19 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID118391122
Molecular FormulaC38H41ClF2O7
Molecular Weight683.19 g/mol
Exact Mass682.25
IUPAC Name[(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
SMILESCCOc1ccc(Cc2cc([C@]3(OC)OC(CO)(CO)[C@@H](C)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)c(F)c1F
InChIInChI=1S/C38H41ClF2O7/c1-4-45-32-18-15-28(33(40)34(32)41)19-29-20-30(16-17-31(29)39)38(44-3)36(47-22-27-13-9-6-10-14-27)35(25(2)37(23-42,24-43)48-38)46-21-26-11-7-5-8-12-26/h5-18,20,25,35-36,42-43H,4,19,21-24H2,1-3H3/t25-,35-,36+,38-/m0/s1
InChIKeyRHKKLALSWAMYJE-CWFPHXBFSA-N
XLogP6.97
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.19
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

[(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
(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
[(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
(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
(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
[(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
[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 123655223
[(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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCOc1ccc(Cc2cc([C@]3(OC)OC(CO)(CO)[C@@H](C)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)c(F)c1F.
What is the InChIKey of [(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?
The InChIKey is RHKKLALSWAMYJE-CWFPHXBFSA-N. The full InChI is InChI=1S/C38H41ClF2O7/c1-4-45-32-18-15-28(33(40)34(32)41)19-29-20-30(16-17-31(29)39)38(44-3)36(47-22-27-13-9-6-10-14-27)35(25(2)37(23-42,24-43)48-38)46-21-26-11-7-5-8-12-26/h5-18,20,25,35-36,42-43H,4,19,21-24H2,1-3H3/t25-,35-,36+,38-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 683.19 g/mol, XLogP of 6.97, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 118391122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).