(2R,3R,4S,5R,6R)-2-[difluoro-[2-[(4-fluorophenyl)methyl]phenyl]methyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one

C58H63F3O8 — CID 123391072

IUPAC(2R,3R,4S,5R,6R)-2-[difluoro-[2-[(4-fluorophenyl)methyl]phenyl]methyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one
SMILESCC[C@H]1OC(=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C.CC[C@H]1O[C@@](O)(C(F)(F)c2ccccc2Cc2ccc(F)cc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C36H37F3O4.C22H26O4/c1-3-32-25(2)33(41-23-27-12-6-4-7-13-27)34(42-24-28-14-8-5-9-15-28)36(40,43-32)35(38,39)31-17-11-10-16-29(31)22-26-18-20-30(37)21-19-26;1-3-19-16(2)20(24-14-17-10-6-4-7-11-17)21(22(23)26-19)25-15-18-12-8-5-9-13-18/h4-21,25,32-34,40H,3,22-24H2,1-2H3;4-13,16,19-21H,3,14-15H2,1-2H3/t25-,32-,33+,34-,36-;16-,19-,20+,21-/m11/s1
InChIKeyBJFJZJZRSPNPNP-PLCDCXIFSA-N
MW945.13 g/mol
LogP11.94
Rot. Bonds18

About (2R,3R,4S,5R,6R)-2-[difluoro-[2-[(4-fluorophenyl)methyl]phenyl]methyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one

(2R,3R,4S,5R,6R)-2-[difluoro-[2-[(4-fluorophenyl)methyl]phenyl]methyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one (PubChem CID 123391072) has the molecular formula C58H63F3O8 and a molecular weight of 945.13 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[difluoro-[2-[(4-fluorophenyl)methyl]phenyl]methyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-[difluoro-[2-[(4-fluorophenyl)methyl]phenyl]methyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one
PubChem CID123391072
Molecular FormulaC58H63F3O8
Molecular Weight945.13 g/mol
Exact Mass944.45
IUPAC Name(2R,3R,4S,5R,6R)-2-[difluoro-[2-[(4-fluorophenyl)methyl]phenyl]methyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one
SMILESCC[C@H]1OC(=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C.CC[C@H]1O[C@@](O)(C(F)(F)c2ccccc2Cc2ccc(F)cc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C36H37F3O4.C22H26O4/c1-3-32-25(2)33(41-23-27-12-6-4-7-13-27)34(42-24-28-14-8-5-9-15-28)36(40,43-32)35(38,39)31-17-11-10-16-29(31)22-26-18-20-30(37)21-19-26;1-3-19-16(2)20(24-14-17-10-6-4-7-11-17)21(22(23)26-19)25-15-18-12-8-5-9-13-18/h4-21,25,32-34,40H,3,22-24H2,1-2H3;4-13,16,19-21H,3,14-15H2,1-2H3/t25-,32-,33+,34-,36-;16-,19-,20+,21-/m11/s1
InChIKeyBJFJZJZRSPNPNP-PLCDCXIFSA-N
XLogP11.94
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.13
LogP ≤ 511.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5R,6R)-2-[difluoro-[2-[(4-fluorophenyl)methyl]phenyl]methyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[difluoro-[2-[(4-fluorophenyl)methyl]phenyl]methyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one?
The IUPAC name of (2R,3R,4S,5R,6R)-2-[difluoro-[2-[(4-fluorophenyl)methyl]phenyl]methyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one (CID 123391072) is (2R,3R,4S,5R,6R)-2-[difluoro-[2-[(4-fluorophenyl)methyl]phenyl]methyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[difluoro-[2-[(4-fluorophenyl)methyl]phenyl]methyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-[difluoro-[2-[(4-fluorophenyl)methyl]phenyl]methyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one is CC[C@H]1OC(=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C.CC[C@H]1O[C@@](O)(C(F)(F)c2ccccc2Cc2ccc(F)cc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-[difluoro-[2-[(4-fluorophenyl)methyl]phenyl]methyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one?
The InChIKey is BJFJZJZRSPNPNP-PLCDCXIFSA-N. The full InChI is InChI=1S/C36H37F3O4.C22H26O4/c1-3-32-25(2)33(41-23-27-12-6-4-7-13-27)34(42-24-28-14-8-5-9-15-28)36(40,43-32)35(38,39)31-17-11-10-16-29(31)22-26-18-20-30(37)21-19-26;1-3-19-16(2)20(24-14-17-10-6-4-7-11-17)21(22(23)26-19)25-15-18-12-8-5-9-13-18/h4-21,25,32-34,40H,3,22-24H2,1-2H3;4-13,16,19-21H,3,14-15H2,1-2H3/t25-,32-,33+,34-,36-;16-,19-,20+,21-/m11/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-[difluoro-[2-[(4-fluorophenyl)methyl]phenyl]methyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one?
(2R,3R,4S,5R,6R)-2-[difluoro-[2-[(4-fluorophenyl)methyl]phenyl]methyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one has a molecular weight of 945.13 g/mol, XLogP of 11.94, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-[difluoro-[2-[(4-fluorophenyl)methyl]phenyl]methyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one is sourced from PubChem (CID 123391072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).