[(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

C42H39ClF2O7 — CID 86685114

IUPAC[(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
SMILESCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]4OCc3ccccc3)ccc2Cl)c(F)c1F
InChIInChI=1S/C42H39ClF2O7/c1-47-35-20-17-31(36(44)37(35)45)21-32-22-33(18-19-34(32)43)42-40(50-25-30-15-9-4-10-16-30)38(48-23-28-11-5-2-6-12-28)39(41(26-46,52-42)27-51-42)49-24-29-13-7-3-8-14-29/h2-20,22,38-40,46H,21,23-27H2,1H3/t38-,39-,40+,41-,42-/m0/s1
InChIKeyCFDZJBMBSJSDDI-SRWPCTQNSA-N
MW729.22 g/mol
LogP7.92
Rot. Bonds14

About [(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

[(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 (PubChem CID 86685114) has the molecular formula C42H39ClF2O7 and a molecular weight of 729.22 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID86685114
Molecular FormulaC42H39ClF2O7
Molecular Weight729.22 g/mol
Exact Mass728.24
IUPAC Name[(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
SMILESCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]4OCc3ccccc3)ccc2Cl)c(F)c1F
InChIInChI=1S/C42H39ClF2O7/c1-47-35-20-17-31(36(44)37(35)45)21-32-22-33(18-19-34(32)43)42-40(50-25-30-15-9-4-10-16-30)38(48-23-28-11-5-2-6-12-28)39(41(26-46,52-42)27-51-42)49-24-29-13-7-3-8-14-29/h2-20,22,38-40,46H,21,23-27H2,1H3/t38-,39-,40+,41-,42-/m0/s1
InChIKeyCFDZJBMBSJSDDI-SRWPCTQNSA-N
XLogP7.92
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.22
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

(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
[(1S,2S,3S,4R,5R)-5-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
CID 121281841
[(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
(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
[(2R,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
CID 68547337
[(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
[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
(2S,3S,4R)-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 140608272
[(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
[(2S,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
CID 59226806
5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 90932004
(1R,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 144812998

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]4OCc3ccccc3)ccc2Cl)c(F)c1F.
What is the InChIKey of [(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?
The InChIKey is CFDZJBMBSJSDDI-SRWPCTQNSA-N. The full InChI is InChI=1S/C42H39ClF2O7/c1-47-35-20-17-31(36(44)37(35)45)21-32-22-33(18-19-34(32)43)42-40(50-25-30-15-9-4-10-16-30)38(48-23-28-11-5-2-6-12-28)39(41(26-46,52-42)27-51-42)49-24-29-13-7-3-8-14-29/h2-20,22,38-40,46H,21,23-27H2,1H3/t38-,39-,40+,41-,42-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 729.22 g/mol, XLogP of 7.92, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 86685114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).