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

C37H40F2O4 — CID 58133510

IUPAC(2R,3R,4S,5R,6R)-2-[difluoro-[2-[(4-methylphenyl)methyl]phenyl]methyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol
SMILESCC[C@H]1O[C@@](O)(C(F)(F)c2ccccc2Cc2ccc(C)cc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C37H40F2O4/c1-4-33-27(3)34(41-24-29-13-7-5-8-14-29)35(42-25-30-15-9-6-10-16-30)37(40,43-33)36(38,39)32-18-12-11-17-31(32)23-28-21-19-26(2)20-22-28/h5-22,27,33-35,40H,4,23-25H2,1-3H3/t27-,33-,34+,35-,37-/m1/s1
InChIKeyVVLYRKULYYUNPD-GGSFDKRTSA-N
MW586.72 g/mol
LogP7.98
Rot. Bonds11

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

(2R,3R,4S,5R,6R)-2-[difluoro-[2-[(4-methylphenyl)methyl]phenyl]methyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol (PubChem CID 58133510) has the molecular formula C37H40F2O4 and a molecular weight of 586.72 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[difluoro-[2-[(4-methylphenyl)methyl]phenyl]methyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-[difluoro-[2-[(4-methylphenyl)methyl]phenyl]methyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol
PubChem CID58133510
Molecular FormulaC37H40F2O4
Molecular Weight586.72 g/mol
Exact Mass586.29
IUPAC Name(2R,3R,4S,5R,6R)-2-[difluoro-[2-[(4-methylphenyl)methyl]phenyl]methyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol
SMILESCC[C@H]1O[C@@](O)(C(F)(F)c2ccccc2Cc2ccc(C)cc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C37H40F2O4/c1-4-33-27(3)34(41-24-29-13-7-5-8-14-29)35(42-25-30-15-9-6-10-16-30)37(40,43-33)36(38,39)32-18-12-11-17-31(32)23-28-21-19-26(2)20-22-28/h5-22,27,33-35,40H,4,23-25H2,1-3H3/t27-,33-,34+,35-,37-/m1/s1
InChIKeyVVLYRKULYYUNPD-GGSFDKRTSA-N
XLogP7.98
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.72
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[difluoro-[2-[(4-methylphenyl)methyl]phenyl]methyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-[difluoro-[2-[(4-methylphenyl)methyl]phenyl]methyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol (CID 58133510) is (2R,3R,4S,5R,6R)-2-[difluoro-[2-[(4-methylphenyl)methyl]phenyl]methyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[difluoro-[2-[(4-methylphenyl)methyl]phenyl]methyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-[difluoro-[2-[(4-methylphenyl)methyl]phenyl]methyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol is CC[C@H]1O[C@@](O)(C(F)(F)c2ccccc2Cc2ccc(C)cc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-[difluoro-[2-[(4-methylphenyl)methyl]phenyl]methyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol?
The InChIKey is VVLYRKULYYUNPD-GGSFDKRTSA-N. The full InChI is InChI=1S/C37H40F2O4/c1-4-33-27(3)34(41-24-29-13-7-5-8-14-29)35(42-25-30-15-9-6-10-16-30)37(40,43-33)36(38,39)32-18-12-11-17-31(32)23-28-21-19-26(2)20-22-28/h5-22,27,33-35,40H,4,23-25H2,1-3H3/t27-,33-,34+,35-,37-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-[difluoro-[2-[(4-methylphenyl)methyl]phenyl]methyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol?
(2R,3R,4S,5R,6R)-2-[difluoro-[2-[(4-methylphenyl)methyl]phenyl]methyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol has a molecular weight of 586.72 g/mol, XLogP of 7.98, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-[difluoro-[2-[(4-methylphenyl)methyl]phenyl]methyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol is sourced from PubChem (CID 58133510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).