[(1R,2R,3R,4S)-3-[hydroxy(diphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]-diphenylmethanol;bis(propan-2-ol);titanium

C39H48O4Ti — CID 11146573

IUPAC[(1R,2R,3R,4S)-3-[hydroxy(diphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]-diphenylmethanol;bis(propan-2-ol);titanium
SMILESCC(C)O.CC(C)O.OC(c1ccccc1)(c1ccccc1)[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(O)(c1ccccc1)c1ccccc1.[Ti]
InChIInChI=1S/C33H32O2.2C3H8O.Ti/c34-32(26-13-5-1-6-14-26,27-15-7-2-8-16-27)30-24-21-22-25(23-24)31(30)33(35,28-17-9-3-10-18-28)29-19-11-4-12-20-29;2*1-3(2)4;/h1-20,24-25,30-31,34-35H,21-23H2;2*3-4H,1-2H3;/t24-,25+,30-,31-;;;/m1.../s1
InChIKeyPFBXSJVMRHQACC-HWMLIAEDSA-N
MW628.68 g/mol
LogP7.29
Rot. Bonds6

About [(1R,2R,3R,4S)-3-[hydroxy(diphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]-diphenylmethanol;bis(propan-2-ol);titanium

[(1R,2R,3R,4S)-3-[hydroxy(diphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]-diphenylmethanol;bis(propan-2-ol);titanium (PubChem CID 11146573) has the molecular formula C39H48O4Ti and a molecular weight of 628.68 g/mol. Its IUPAC name is [(1R,2R,3R,4S)-3-[hydroxy(diphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]-diphenylmethanol;bis(propan-2-ol);titanium.

Molecular Properties

Compound Name[(1R,2R,3R,4S)-3-[hydroxy(diphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]-diphenylmethanol;bis(propan-2-ol);titanium
PubChem CID11146573
Molecular FormulaC39H48O4Ti
Molecular Weight628.68 g/mol
Exact Mass628.30
IUPAC Name[(1R,2R,3R,4S)-3-[hydroxy(diphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]-diphenylmethanol;bis(propan-2-ol);titanium
SMILESCC(C)O.CC(C)O.OC(c1ccccc1)(c1ccccc1)[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(O)(c1ccccc1)c1ccccc1.[Ti]
InChIInChI=1S/C33H32O2.2C3H8O.Ti/c34-32(26-13-5-1-6-14-26,27-15-7-2-8-16-27)30-24-21-22-25(23-24)31(30)33(35,28-17-9-3-10-18-28)29-19-11-4-12-20-29;2*1-3(2)4;/h1-20,24-25,30-31,34-35H,21-23H2;2*3-4H,1-2H3;/t24-,25+,30-,31-;;;/m1.../s1
InChIKeyPFBXSJVMRHQACC-HWMLIAEDSA-N
XLogP7.29
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.68
LogP ≤ 57.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

carbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;propan-2-ol;titanium
CID 14400222
2-azabicyclo[2.2.1]heptan-3-yl(diphenyl)methanol
CID 73192690
bicyclo[2.2.0]hexane;tert-butylbenzene
CID 174393348
diphenyl-[(2S)-1-[(1R)-1-phenylethyl]azetidin-2-yl]methanol
CID 124604999
[1-(2-methylpropyl)piperidin-4-yl]-diphenylmethanol
CID 174760592
(5,7-diphenyl-2-adamantyl)-diphenylmethanol
CID 10389992
2-[3-(2-diphenylphosphanylpropan-2-yl)-2-bicyclo[2.2.1]heptanyl]propan-2-yl-diphenylphosphane
CID 23403234
[(2S)-1-methylaziridin-2-yl]-diphenylmethanol
CID 101268186
cyclohexyl-phenyl-(1,3-thiazol-2-yl)methanol
CID 162419779
1-azabicyclo[2.2.2]octan-3-yl(diphenyl)methanol;iodomethane
CID 44655495
(1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride
CID 44657133
2-amino-1-phenylbutane-2,3-diol
CID 175388454

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S)-3-[hydroxy(diphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]-diphenylmethanol;bis(propan-2-ol);titanium?
The IUPAC name of [(1R,2R,3R,4S)-3-[hydroxy(diphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]-diphenylmethanol;bis(propan-2-ol);titanium (CID 11146573) is [(1R,2R,3R,4S)-3-[hydroxy(diphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]-diphenylmethanol;bis(propan-2-ol);titanium.
What is the SMILES notation for [(1R,2R,3R,4S)-3-[hydroxy(diphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]-diphenylmethanol;bis(propan-2-ol);titanium?
The canonical SMILES for [(1R,2R,3R,4S)-3-[hydroxy(diphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]-diphenylmethanol;bis(propan-2-ol);titanium is CC(C)O.CC(C)O.OC(c1ccccc1)(c1ccccc1)[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(O)(c1ccccc1)c1ccccc1.[Ti].
What is the InChIKey of [(1R,2R,3R,4S)-3-[hydroxy(diphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]-diphenylmethanol;bis(propan-2-ol);titanium?
The InChIKey is PFBXSJVMRHQACC-HWMLIAEDSA-N. The full InChI is InChI=1S/C33H32O2.2C3H8O.Ti/c34-32(26-13-5-1-6-14-26,27-15-7-2-8-16-27)30-24-21-22-25(23-24)31(30)33(35,28-17-9-3-10-18-28)29-19-11-4-12-20-29;2*1-3(2)4;/h1-20,24-25,30-31,34-35H,21-23H2;2*3-4H,1-2H3;/t24-,25+,30-,31-;;;/m1.../s1.
What are the key properties of [(1R,2R,3R,4S)-3-[hydroxy(diphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]-diphenylmethanol;bis(propan-2-ol);titanium?
[(1R,2R,3R,4S)-3-[hydroxy(diphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]-diphenylmethanol;bis(propan-2-ol);titanium has a molecular weight of 628.68 g/mol, XLogP of 7.29, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S)-3-[hydroxy(diphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]-diphenylmethanol;bis(propan-2-ol);titanium is sourced from PubChem (CID 11146573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).