(3S)-1-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3-hydroxy-3,4-diphenylbutan-1-one

C30H35NO3 — CID 102147664

IUPAC(3S)-1-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3-hydroxy-3,4-diphenylbutan-1-one
SMILESCC1(C)OC(C)(C)N(C(=O)C[C@@](O)(Cc2ccccc2)c2ccccc2)[C@H]1Cc1ccccc1
InChIInChI=1S/C30H35NO3/c1-28(2)26(20-23-14-8-5-9-15-23)31(29(3,4)34-28)27(32)22-30(33,25-18-12-7-13-19-25)21-24-16-10-6-11-17-24/h5-19,26,33H,20-22H2,1-4H3/t26-,30-/m0/s1
InChIKeyQFTSUOWBHSXNML-YZNIXAGQSA-N
MW457.61 g/mol
LogP5.49
Rot. Bonds7

About (3S)-1-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3-hydroxy-3,4-diphenylbutan-1-one

(3S)-1-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3-hydroxy-3,4-diphenylbutan-1-one (PubChem CID 102147664) has the molecular formula C30H35NO3 and a molecular weight of 457.61 g/mol. Its IUPAC name is (3S)-1-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3-hydroxy-3,4-diphenylbutan-1-one.

Molecular Properties

Compound Name(3S)-1-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3-hydroxy-3,4-diphenylbutan-1-one
PubChem CID102147664
Molecular FormulaC30H35NO3
Molecular Weight457.61 g/mol
Exact Mass457.26
IUPAC Name(3S)-1-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3-hydroxy-3,4-diphenylbutan-1-one
SMILESCC1(C)OC(C)(C)N(C(=O)C[C@@](O)(Cc2ccccc2)c2ccccc2)[C@H]1Cc1ccccc1
InChIInChI=1S/C30H35NO3/c1-28(2)26(20-23-14-8-5-9-15-23)31(29(3,4)34-28)27(32)22-30(33,25-18-12-7-13-19-25)21-24-16-10-6-11-17-24/h5-19,26,33H,20-22H2,1-4H3/t26-,30-/m0/s1
InChIKeyQFTSUOWBHSXNML-YZNIXAGQSA-N
XLogP5.49
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.61
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-1-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3-hydroxy-3,4-diphenylbutan-1-one with MolForge

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Related Compounds

N-allyl-N-(1-(((3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl)methyl)piperidin-4-yl)-2-phenylacetamide
CID 49798129
[1-(2,2-Dimethylpropanoyl)-2-pyrrolidinyl](diphenyl)methanol
CID 6544420
3-Hydroxy-1-(morpholin-4-yl)-2,3-diphenylpropan-1-one
CID 236250
cyclohexyl[(3R,4S)-4-hydroxy-4-phenyl-3-(1-pyrrolidinyl)tetrahydro-1(2H)-pyridinyl]methanone
CID 71687066
Cyclohexyl-(4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 78149397
3-Hydroxy-1-(4-hydroxy-4-phenylpiperidin-1-yl)-3,5-diphenylpentan-1-one
CID 280027
benzene;(4S)-4-benzyl-3-[(2R)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanoyl]-1,3-oxazolidin-2-one
CID 139039336
(4R)-4-benzyl-3-[(2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 176430323
3-Hydroxy-1-(morpholin-4-yl)-2,3,3-triphenylpropan-1-one
CID 236256
1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenyltetrahydro-1(2H)-pyridinyl]-3-phenyl-1-propanone
CID 87053339
1-[(3R,4R)-3-(dimethylamino)-4-hydroxy-4-phenyltetrahydro-1(2H)-pyridinyl]-2-phenyl-1-ethanone
CID 87053343
1-[3-(Dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-3-phenylpropan-1-one
CID 156602386

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3-hydroxy-3,4-diphenylbutan-1-one?
The IUPAC name of (3S)-1-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3-hydroxy-3,4-diphenylbutan-1-one (CID 102147664) is (3S)-1-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3-hydroxy-3,4-diphenylbutan-1-one.
What is the SMILES notation for (3S)-1-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3-hydroxy-3,4-diphenylbutan-1-one?
The canonical SMILES for (3S)-1-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3-hydroxy-3,4-diphenylbutan-1-one is CC1(C)OC(C)(C)N(C(=O)C[C@@](O)(Cc2ccccc2)c2ccccc2)[C@H]1Cc1ccccc1.
What is the InChIKey of (3S)-1-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3-hydroxy-3,4-diphenylbutan-1-one?
The InChIKey is QFTSUOWBHSXNML-YZNIXAGQSA-N. The full InChI is InChI=1S/C30H35NO3/c1-28(2)26(20-23-14-8-5-9-15-23)31(29(3,4)34-28)27(32)22-30(33,25-18-12-7-13-19-25)21-24-16-10-6-11-17-24/h5-19,26,33H,20-22H2,1-4H3/t26-,30-/m0/s1.
What are the key properties of (3S)-1-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3-hydroxy-3,4-diphenylbutan-1-one?
(3S)-1-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3-hydroxy-3,4-diphenylbutan-1-one has a molecular weight of 457.61 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3-hydroxy-3,4-diphenylbutan-1-one is sourced from PubChem (CID 102147664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).