[(4R,5R)-5-[hydroxy-bis(2,3,4,5,6-pentafluorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(2,3,4,5,6-pentafluorophenyl)methanol

C31H10F20O4 — CID 18646906

IUPAC[(4R,5R)-5-[hydroxy-bis(2,3,4,5,6-pentafluorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(2,3,4,5,6-pentafluorophenyl)methanol
SMILESCC1(C)O[C@@H](C(O)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)[C@H](C(O)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)O1
InChIInChI=1S/C31H10F20O4/c1-29(2)54-27(30(52,3-7(32)15(40)23(48)16(41)8(3)33)4-9(34)17(42)24(49)18(43)10(4)35)28(55-29)31(53,5-11(36)19(44)25(50)20(45)12(5)37)6-13(38)21(46)26(51)22(47)14(6)39/h27-28,52-53H,1-2H3/t27-,28-/m1/s1
InChIKeyNETXPFXTIIOXQY-VSGBNLITSA-N
MW826.38 g/mol
LogP8.16
Rot. Bonds6

About [(4R,5R)-5-[hydroxy-bis(2,3,4,5,6-pentafluorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(2,3,4,5,6-pentafluorophenyl)methanol

[(4R,5R)-5-[hydroxy-bis(2,3,4,5,6-pentafluorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(2,3,4,5,6-pentafluorophenyl)methanol (PubChem CID 18646906) has the molecular formula C31H10F20O4 and a molecular weight of 826.38 g/mol. Its IUPAC name is [(4R,5R)-5-[hydroxy-bis(2,3,4,5,6-pentafluorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(2,3,4,5,6-pentafluorophenyl)methanol.

Molecular Properties

Compound Name[(4R,5R)-5-[hydroxy-bis(2,3,4,5,6-pentafluorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(2,3,4,5,6-pentafluorophenyl)methanol
PubChem CID18646906
Molecular FormulaC31H10F20O4
Molecular Weight826.38 g/mol
Exact Mass826.03
IUPAC Name[(4R,5R)-5-[hydroxy-bis(2,3,4,5,6-pentafluorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(2,3,4,5,6-pentafluorophenyl)methanol
SMILESCC1(C)O[C@@H](C(O)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)[C@H](C(O)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)O1
InChIInChI=1S/C31H10F20O4/c1-29(2)54-27(30(52,3-7(32)15(40)23(48)16(41)8(3)33)4-9(34)17(42)24(49)18(43)10(4)35)28(55-29)31(53,5-11(36)19(44)25(50)20(45)12(5)37)6-13(38)21(46)26(51)22(47)14(6)39/h27-28,52-53H,1-2H3/t27-,28-/m1/s1
InChIKeyNETXPFXTIIOXQY-VSGBNLITSA-N
XLogP8.16
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.38
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-[hydroxy-bis(2,3,4,5,6-pentafluorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(2,3,4,5,6-pentafluorophenyl)methanol?
The IUPAC name of [(4R,5R)-5-[hydroxy-bis(2,3,4,5,6-pentafluorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(2,3,4,5,6-pentafluorophenyl)methanol (CID 18646906) is [(4R,5R)-5-[hydroxy-bis(2,3,4,5,6-pentafluorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(2,3,4,5,6-pentafluorophenyl)methanol.
What is the SMILES notation for [(4R,5R)-5-[hydroxy-bis(2,3,4,5,6-pentafluorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(2,3,4,5,6-pentafluorophenyl)methanol?
The canonical SMILES for [(4R,5R)-5-[hydroxy-bis(2,3,4,5,6-pentafluorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(2,3,4,5,6-pentafluorophenyl)methanol is CC1(C)O[C@@H](C(O)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)[C@H](C(O)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)O1.
What is the InChIKey of [(4R,5R)-5-[hydroxy-bis(2,3,4,5,6-pentafluorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(2,3,4,5,6-pentafluorophenyl)methanol?
The InChIKey is NETXPFXTIIOXQY-VSGBNLITSA-N. The full InChI is InChI=1S/C31H10F20O4/c1-29(2)54-27(30(52,3-7(32)15(40)23(48)16(41)8(3)33)4-9(34)17(42)24(49)18(43)10(4)35)28(55-29)31(53,5-11(36)19(44)25(50)20(45)12(5)37)6-13(38)21(46)26(51)22(47)14(6)39/h27-28,52-53H,1-2H3/t27-,28-/m1/s1.
What are the key properties of [(4R,5R)-5-[hydroxy-bis(2,3,4,5,6-pentafluorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(2,3,4,5,6-pentafluorophenyl)methanol?
[(4R,5R)-5-[hydroxy-bis(2,3,4,5,6-pentafluorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(2,3,4,5,6-pentafluorophenyl)methanol has a molecular weight of 826.38 g/mol, XLogP of 8.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-[hydroxy-bis(2,3,4,5,6-pentafluorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(2,3,4,5,6-pentafluorophenyl)methanol is sourced from PubChem (CID 18646906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).