[(4R,5R)-5-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,5-dimethylphenyl)methanol

C39H46O4 — CID 10370975

IUPAC[(4R,5R)-5-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,5-dimethylphenyl)methanol
SMILESCc1cc(C)cc(C(O)(c2cc(C)cc(C)c2)[C@@H]2OC(C)(C)O[C@H]2C(O)(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C39H46O4/c1-23-11-24(2)16-31(15-23)38(40,32-17-25(3)12-26(4)18-32)35-36(43-37(9,10)42-35)39(41,33-19-27(5)13-28(6)20-33)34-21-29(7)14-30(8)22-34/h11-22,35-36,40-41H,1-10H3/t35-,36-/m1/s1
InChIKeyJESRVWZRKUOLTE-LQFQNGICSA-N
MW578.79 g/mol
LogP7.85
Rot. Bonds6

About [(4R,5R)-5-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,5-dimethylphenyl)methanol

[(4R,5R)-5-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,5-dimethylphenyl)methanol (PubChem CID 10370975) has the molecular formula C39H46O4 and a molecular weight of 578.79 g/mol. Its IUPAC name is [(4R,5R)-5-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,5-dimethylphenyl)methanol.

Molecular Properties

Compound Name[(4R,5R)-5-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,5-dimethylphenyl)methanol
PubChem CID10370975
Molecular FormulaC39H46O4
Molecular Weight578.79 g/mol
Exact Mass578.34
IUPAC Name[(4R,5R)-5-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,5-dimethylphenyl)methanol
SMILESCc1cc(C)cc(C(O)(c2cc(C)cc(C)c2)[C@@H]2OC(C)(C)O[C@H]2C(O)(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C39H46O4/c1-23-11-24(2)16-31(15-23)38(40,32-17-25(3)12-26(4)18-32)35-36(43-37(9,10)42-35)39(41,33-19-27(5)13-28(6)20-33)34-21-29(7)14-30(8)22-34/h11-22,35-36,40-41H,1-10H3/t35-,36-/m1/s1
InChIKeyJESRVWZRKUOLTE-LQFQNGICSA-N
XLogP7.85
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.79
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,5-dimethylphenyl)methanol?
The IUPAC name of [(4R,5R)-5-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,5-dimethylphenyl)methanol (CID 10370975) is [(4R,5R)-5-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,5-dimethylphenyl)methanol.
What is the SMILES notation for [(4R,5R)-5-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,5-dimethylphenyl)methanol?
The canonical SMILES for [(4R,5R)-5-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,5-dimethylphenyl)methanol is Cc1cc(C)cc(C(O)(c2cc(C)cc(C)c2)[C@@H]2OC(C)(C)O[C@H]2C(O)(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1.
What is the InChIKey of [(4R,5R)-5-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,5-dimethylphenyl)methanol?
The InChIKey is JESRVWZRKUOLTE-LQFQNGICSA-N. The full InChI is InChI=1S/C39H46O4/c1-23-11-24(2)16-31(15-23)38(40,32-17-25(3)12-26(4)18-32)35-36(43-37(9,10)42-35)39(41,33-19-27(5)13-28(6)20-33)34-21-29(7)14-30(8)22-34/h11-22,35-36,40-41H,1-10H3/t35-,36-/m1/s1.
What are the key properties of [(4R,5R)-5-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,5-dimethylphenyl)methanol?
[(4R,5R)-5-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,5-dimethylphenyl)methanol has a molecular weight of 578.79 g/mol, XLogP of 7.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,5-dimethylphenyl)methanol is sourced from PubChem (CID 10370975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).