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

C31H18F12O4 — CID 23900018

IUPAC[(4R,5R)-5-[hydroxy-bis(3,4,5-trifluorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,4,5-trifluorophenyl)methanol
SMILESCC1(C)O[C@@H](C(O)(c2cc(F)c(F)c(F)c2)c2cc(F)c(F)c(F)c2)[C@H](C(O)(c2cc(F)c(F)c(F)c2)c2cc(F)c(F)c(F)c2)O1
InChIInChI=1S/C31H18F12O4/c1-29(2)46-27(30(44,11-3-15(32)23(40)16(33)4-11)12-5-17(34)24(41)18(35)6-12)28(47-29)31(45,13-7-19(36)25(42)20(37)8-13)14-9-21(38)26(43)22(39)10-14/h3-10,27-28,44-45H,1-2H3/t27-,28-/m1/s1
InChIKeyWSZACRWXCGMXJL-VSGBNLITSA-N
MW682.46 g/mol
LogP7.05
Rot. Bonds6

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

[(4R,5R)-5-[hydroxy-bis(3,4,5-trifluorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,4,5-trifluorophenyl)methanol (PubChem CID 23900018) has the molecular formula C31H18F12O4 and a molecular weight of 682.46 g/mol. Its IUPAC name is [(4R,5R)-5-[hydroxy-bis(3,4,5-trifluorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,4,5-trifluorophenyl)methanol.

Molecular Properties

Compound Name[(4R,5R)-5-[hydroxy-bis(3,4,5-trifluorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,4,5-trifluorophenyl)methanol
PubChem CID23900018
Molecular FormulaC31H18F12O4
Molecular Weight682.46 g/mol
Exact Mass682.10
IUPAC Name[(4R,5R)-5-[hydroxy-bis(3,4,5-trifluorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,4,5-trifluorophenyl)methanol
SMILESCC1(C)O[C@@H](C(O)(c2cc(F)c(F)c(F)c2)c2cc(F)c(F)c(F)c2)[C@H](C(O)(c2cc(F)c(F)c(F)c2)c2cc(F)c(F)c(F)c2)O1
InChIInChI=1S/C31H18F12O4/c1-29(2)46-27(30(44,11-3-15(32)23(40)16(33)4-11)12-5-17(34)24(41)18(35)6-12)28(47-29)31(45,13-7-19(36)25(42)20(37)8-13)14-9-21(38)26(43)22(39)10-14/h3-10,27-28,44-45H,1-2H3/t27-,28-/m1/s1
InChIKeyWSZACRWXCGMXJL-VSGBNLITSA-N
XLogP7.05
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.46
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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(3,4,5-trifluorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,4,5-trifluorophenyl)methanol?
The IUPAC name of [(4R,5R)-5-[hydroxy-bis(3,4,5-trifluorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,4,5-trifluorophenyl)methanol (CID 23900018) is [(4R,5R)-5-[hydroxy-bis(3,4,5-trifluorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,4,5-trifluorophenyl)methanol.
What is the SMILES notation for [(4R,5R)-5-[hydroxy-bis(3,4,5-trifluorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,4,5-trifluorophenyl)methanol?
The canonical SMILES for [(4R,5R)-5-[hydroxy-bis(3,4,5-trifluorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,4,5-trifluorophenyl)methanol is CC1(C)O[C@@H](C(O)(c2cc(F)c(F)c(F)c2)c2cc(F)c(F)c(F)c2)[C@H](C(O)(c2cc(F)c(F)c(F)c2)c2cc(F)c(F)c(F)c2)O1.
What is the InChIKey of [(4R,5R)-5-[hydroxy-bis(3,4,5-trifluorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,4,5-trifluorophenyl)methanol?
The InChIKey is WSZACRWXCGMXJL-VSGBNLITSA-N. The full InChI is InChI=1S/C31H18F12O4/c1-29(2)46-27(30(44,11-3-15(32)23(40)16(33)4-11)12-5-17(34)24(41)18(35)6-12)28(47-29)31(45,13-7-19(36)25(42)20(37)8-13)14-9-21(38)26(43)22(39)10-14/h3-10,27-28,44-45H,1-2H3/t27-,28-/m1/s1.
What are the key properties of [(4R,5R)-5-[hydroxy-bis(3,4,5-trifluorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,4,5-trifluorophenyl)methanol?
[(4R,5R)-5-[hydroxy-bis(3,4,5-trifluorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,4,5-trifluorophenyl)methanol has a molecular weight of 682.46 g/mol, XLogP of 7.05, 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(3,4,5-trifluorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,4,5-trifluorophenyl)methanol is sourced from PubChem (CID 23900018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).