[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-bis(2-phenylethyl)-1,3-oxazolidin-4-yl]-diphenylmethanol

C45H43NO3 — CID 101121764

IUPAC[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-bis(2-phenylethyl)-1,3-oxazolidin-4-yl]-diphenylmethanol
SMILESOC(c1ccccc1)(c1ccccc1)[C@@H]1NC(CCc2ccccc2)(CCc2ccccc2)O[C@H]1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H43NO3/c47-44(37-23-11-3-12-24-37,38-25-13-4-14-26-38)41-42(45(48,39-27-15-5-16-28-39)40-29-17-6-18-30-40)49-43(46-41,33-31-35-19-7-1-8-20-35)34-32-36-21-9-2-10-22-36/h1-30,41-42,46-48H,31-34H2/t41-,42-/m1/s1
InChIKeyMIHIRHZGNKPIQW-NCRNUEESSA-N
MW645.84 g/mol
LogP8.18
Rot. Bonds12

About [(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-bis(2-phenylethyl)-1,3-oxazolidin-4-yl]-diphenylmethanol

[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-bis(2-phenylethyl)-1,3-oxazolidin-4-yl]-diphenylmethanol (PubChem CID 101121764) has the molecular formula C45H43NO3 and a molecular weight of 645.84 g/mol. Its IUPAC name is [(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-bis(2-phenylethyl)-1,3-oxazolidin-4-yl]-diphenylmethanol.

Molecular Properties

Compound Name[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-bis(2-phenylethyl)-1,3-oxazolidin-4-yl]-diphenylmethanol
PubChem CID101121764
Molecular FormulaC45H43NO3
Molecular Weight645.84 g/mol
Exact Mass645.32
IUPAC Name[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-bis(2-phenylethyl)-1,3-oxazolidin-4-yl]-diphenylmethanol
SMILESOC(c1ccccc1)(c1ccccc1)[C@@H]1NC(CCc2ccccc2)(CCc2ccccc2)O[C@H]1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H43NO3/c47-44(37-23-11-3-12-24-37,38-25-13-4-14-26-38)41-42(45(48,39-27-15-5-16-28-39)40-29-17-6-18-30-40)49-43(46-41,33-31-35-19-7-1-8-20-35)34-32-36-21-9-2-10-22-36/h1-30,41-42,46-48H,31-34H2/t41-,42-/m1/s1
InChIKeyMIHIRHZGNKPIQW-NCRNUEESSA-N
XLogP8.18
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.84
LogP ≤ 58.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-bis(2-phenylethyl)-1,3-oxazolidin-4-yl]-diphenylmethanol with MolForge

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Related Compounds

[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-diphenylmethanol
CID 101193546
carbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;titanium(2+)
CID 138966607
[(4S,5R)-2,2-diethyl-5-[hydroxy(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanol
CID 27794609
(S)-(4-fluorophenyl)-[(4R,5R)-5-[(S)-(4-fluorophenyl)-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol
CID 10323785
dichlorotitanium;[(4S,5S)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol
CID 10603379
carbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;propan-2-ol;titanium
CID 14400222
(3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 118297767
3-(2-phenylethyl)oxetan-3-ol
CID 83683318
[(4S,5S)-5-[2-[2-[2-[[(4S,5S)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethoxy]ethoxy]ethoxy]ethoxy-diphenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol
CID 101104905
1-(2-phenylethyl)cyclopent-3-en-1-ol
CID 139771599
2,6-dimethyl-2-(2-phenylethyl)morpholine
CID 65122404
(1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride
CID 44657133

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-bis(2-phenylethyl)-1,3-oxazolidin-4-yl]-diphenylmethanol?
The IUPAC name of [(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-bis(2-phenylethyl)-1,3-oxazolidin-4-yl]-diphenylmethanol (CID 101121764) is [(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-bis(2-phenylethyl)-1,3-oxazolidin-4-yl]-diphenylmethanol.
What is the SMILES notation for [(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-bis(2-phenylethyl)-1,3-oxazolidin-4-yl]-diphenylmethanol?
The canonical SMILES for [(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-bis(2-phenylethyl)-1,3-oxazolidin-4-yl]-diphenylmethanol is OC(c1ccccc1)(c1ccccc1)[C@@H]1NC(CCc2ccccc2)(CCc2ccccc2)O[C@H]1C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-bis(2-phenylethyl)-1,3-oxazolidin-4-yl]-diphenylmethanol?
The InChIKey is MIHIRHZGNKPIQW-NCRNUEESSA-N. The full InChI is InChI=1S/C45H43NO3/c47-44(37-23-11-3-12-24-37,38-25-13-4-14-26-38)41-42(45(48,39-27-15-5-16-28-39)40-29-17-6-18-30-40)49-43(46-41,33-31-35-19-7-1-8-20-35)34-32-36-21-9-2-10-22-36/h1-30,41-42,46-48H,31-34H2/t41-,42-/m1/s1.
What are the key properties of [(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-bis(2-phenylethyl)-1,3-oxazolidin-4-yl]-diphenylmethanol?
[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-bis(2-phenylethyl)-1,3-oxazolidin-4-yl]-diphenylmethanol has a molecular weight of 645.84 g/mol, XLogP of 8.18, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-bis(2-phenylethyl)-1,3-oxazolidin-4-yl]-diphenylmethanol is sourced from PubChem (CID 101121764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).