dichlorotitanium;[(4S,5S)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol

C31H30Cl2O4Ti — CID 10603379

IUPACdichlorotitanium;[(4S,5S)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol
SMILESCC1(C)O[C@H](C(O)(c2ccccc2)c2ccccc2)[C@@H](C(O)(c2ccccc2)c2ccccc2)O1.Cl[Ti]Cl
InChIInChI=1S/C31H30O4.2ClH.Ti/c1-29(2)34-27(30(32,23-15-7-3-8-16-23)24-17-9-4-10-18-24)28(35-29)31(33,25-19-11-5-12-20-25)26-21-13-6-14-22-26;;;/h3-22,27-28,32-33H,1-2H3;2*1H;/q;;;+2/p-2/t27-,28-;;;/m0.../s1
InChIKeyXFHUHQBIAURZJA-HVVJQNAGSA-L
MW585.35 g/mol
LogP6.76
Rot. Bonds6

About dichlorotitanium;[(4S,5S)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol

dichlorotitanium;[(4S,5S)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol (PubChem CID 10603379) has the molecular formula C31H30Cl2O4Ti and a molecular weight of 585.35 g/mol. Its IUPAC name is dichlorotitanium;[(4S,5S)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol.

Molecular Properties

Compound Namedichlorotitanium;[(4S,5S)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol
PubChem CID10603379
Molecular FormulaC31H30Cl2O4Ti
Molecular Weight585.35 g/mol
Exact Mass584.10
IUPAC Namedichlorotitanium;[(4S,5S)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol
SMILESCC1(C)O[C@H](C(O)(c2ccccc2)c2ccccc2)[C@@H](C(O)(c2ccccc2)c2ccccc2)O1.Cl[Ti]Cl
InChIInChI=1S/C31H30O4.2ClH.Ti/c1-29(2)34-27(30(32,23-15-7-3-8-16-23)24-17-9-4-10-18-24)28(35-29)31(33,25-19-11-5-12-20-25)26-21-13-6-14-22-26;;;/h3-22,27-28,32-33H,1-2H3;2*1H;/q;;;+2/p-2/t27-,28-;;;/m0.../s1
InChIKeyXFHUHQBIAURZJA-HVVJQNAGSA-L
XLogP6.76
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.35
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dichlorotitanium;[(4S,5S)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol?
The IUPAC name of dichlorotitanium;[(4S,5S)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol (CID 10603379) is dichlorotitanium;[(4S,5S)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol.
What is the SMILES notation for dichlorotitanium;[(4S,5S)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol?
The canonical SMILES for dichlorotitanium;[(4S,5S)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol is CC1(C)O[C@H](C(O)(c2ccccc2)c2ccccc2)[C@@H](C(O)(c2ccccc2)c2ccccc2)O1.Cl[Ti]Cl.
What is the InChIKey of dichlorotitanium;[(4S,5S)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol?
The InChIKey is XFHUHQBIAURZJA-HVVJQNAGSA-L. The full InChI is InChI=1S/C31H30O4.2ClH.Ti/c1-29(2)34-27(30(32,23-15-7-3-8-16-23)24-17-9-4-10-18-24)28(35-29)31(33,25-19-11-5-12-20-25)26-21-13-6-14-22-26;;;/h3-22,27-28,32-33H,1-2H3;2*1H;/q;;;+2/p-2/t27-,28-;;;/m0.../s1.
What are the key properties of dichlorotitanium;[(4S,5S)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol?
dichlorotitanium;[(4S,5S)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol has a molecular weight of 585.35 g/mol, XLogP of 6.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorotitanium;[(4S,5S)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol is sourced from PubChem (CID 10603379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).