ethyl 2,2-difluoro-2-[2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate

C38H40F2O8 — CID 85083965

IUPACethyl 2,2-difluoro-2-[2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
SMILESCCOC(=O)C(F)(F)C1(O)OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C38H40F2O8/c1-2-44-36(41)37(39,40)38(42)35(47-26-31-21-13-6-14-22-31)34(46-25-30-19-11-5-12-20-30)33(45-24-29-17-9-4-10-18-29)32(48-38)27-43-23-28-15-7-3-8-16-28/h3-22,32-35,42H,2,23-27H2,1H3
InChIKeyHVGFZEYGNHVSDO-UHFFFAOYSA-N
MW662.73 g/mol
LogP6.25
Rot. Bonds16

About ethyl 2,2-difluoro-2-[2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate

ethyl 2,2-difluoro-2-[2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate (PubChem CID 85083965) has the molecular formula C38H40F2O8 and a molecular weight of 662.73 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
PubChem CID85083965
Molecular FormulaC38H40F2O8
Molecular Weight662.73 g/mol
Exact Mass662.27
IUPAC Nameethyl 2,2-difluoro-2-[2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
SMILESCCOC(=O)C(F)(F)C1(O)OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C38H40F2O8/c1-2-44-36(41)37(39,40)38(42)35(47-26-31-21-13-6-14-22-31)34(46-25-30-19-11-5-12-20-30)33(45-24-29-17-9-4-10-18-29)32(48-38)27-43-23-28-15-7-3-8-16-28/h3-22,32-35,42H,2,23-27H2,1H3
InChIKeyHVGFZEYGNHVSDO-UHFFFAOYSA-N
XLogP6.25
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.73
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2,2-difluoro-2-[2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate with MolForge

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Related Compounds

Soraphen A
CID 5281897
(1R,2S,5S,10S,12E,14S,15S,16S,17S,18R)-1,17-Dihydroxy-10,18-dimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo(13.3.1)nonadec-12-en-3-one
CID 72725084
(3R,4S,5R,6R)-3,4,5-Tris(benzyloxy)-6-((benzyloxy)methyl)oxan-2-one
CID 10907626
(1R,2S,5S,10S,11R,14S,15S,16S,17S,18R,E)-1,17-Dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
CID 129738
(1S,2S,3E,5R,6S,11S,14S,15S,16S,17R,18R)-15,17-dihydroxy-5,6,16-trimethoxy-2,14,18-trimethyl-11-phenyl-12,19-dioxabicyclo[13.3.1]nonadec-3-en-13-one
CID 4488322
(1S,2S,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
CID 58092550
(1R,2S,5S,10S,11R,12E,14S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
CID 143762910
Benzyl 2,3,4-tri-O-benzyl-D-glucopyranosyluronate
CID 87960890
benzyl (2R)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate
CID 45482099
benzyl (2S)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate
CID 45482100
(1R,2S,5S,10S,11R,12E,14S,15R,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
CID 154497487
Soraphen A1alpha
CID 156580543

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-[2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate (CID 85083965) is ethyl 2,2-difluoro-2-[2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate is CCOC(=O)C(F)(F)C1(O)OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of ethyl 2,2-difluoro-2-[2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
The InChIKey is HVGFZEYGNHVSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F2O8/c1-2-44-36(41)37(39,40)38(42)35(47-26-31-21-13-6-14-22-31)34(46-25-30-19-11-5-12-20-30)33(45-24-29-17-9-4-10-18-29)32(48-38)27-43-23-28-15-7-3-8-16-28/h3-22,32-35,42H,2,23-27H2,1H3.
What are the key properties of ethyl 2,2-difluoro-2-[2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
ethyl 2,2-difluoro-2-[2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate has a molecular weight of 662.73 g/mol, XLogP of 6.25, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-[2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate is sourced from PubChem (CID 85083965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).