(5R,6R)-6-(3,5-ditert-butylphenyl)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-1,3-oxazinane-2,4-dione

C36H47NO4Si — CID 102046799

IUPAC(5R,6R)-6-(3,5-ditert-butylphenyl)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-1,3-oxazinane-2,4-dione
SMILESCC(C)(C)c1cc([C@H]2OC(=O)N([C@H](CO)c3ccccc3)C(=O)[C@]2(C)C[Si](C)(C)c2ccccc2)cc(C(C)(C)C)c1
InChIInChI=1S/C36H47NO4Si/c1-34(2,3)27-20-26(21-28(22-27)35(4,5)6)31-36(7,24-42(8,9)29-18-14-11-15-19-29)32(39)37(33(40)41-31)30(23-38)25-16-12-10-13-17-25/h10-22,30-31,38H,23-24H2,1-9H3/t30-,31-,36-/m1/s1
InChIKeyTYMQWNVMFLJJPV-PCJZJSDKSA-N
MW585.86 g/mol
LogP7.66
Rot. Bonds7

About (5R,6R)-6-(3,5-ditert-butylphenyl)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-1,3-oxazinane-2,4-dione

(5R,6R)-6-(3,5-ditert-butylphenyl)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-1,3-oxazinane-2,4-dione (PubChem CID 102046799) has the molecular formula C36H47NO4Si and a molecular weight of 585.86 g/mol. Its IUPAC name is (5R,6R)-6-(3,5-ditert-butylphenyl)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-1,3-oxazinane-2,4-dione.

Molecular Properties

Compound Name(5R,6R)-6-(3,5-ditert-butylphenyl)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-1,3-oxazinane-2,4-dione
PubChem CID102046799
Molecular FormulaC36H47NO4Si
Molecular Weight585.86 g/mol
Exact Mass585.33
IUPAC Name(5R,6R)-6-(3,5-ditert-butylphenyl)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-1,3-oxazinane-2,4-dione
SMILESCC(C)(C)c1cc([C@H]2OC(=O)N([C@H](CO)c3ccccc3)C(=O)[C@]2(C)C[Si](C)(C)c2ccccc2)cc(C(C)(C)C)c1
InChIInChI=1S/C36H47NO4Si/c1-34(2,3)27-20-26(21-28(22-27)35(4,5)6)31-36(7,24-42(8,9)29-18-14-11-15-19-29)32(39)37(33(40)41-31)30(23-38)25-16-12-10-13-17-25/h10-22,30-31,38H,23-24H2,1-9H3/t30-,31-,36-/m1/s1
InChIKeyTYMQWNVMFLJJPV-PCJZJSDKSA-N
XLogP7.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.86
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (5R,6R)-6-(3,5-ditert-butylphenyl)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-1,3-oxazinane-2,4-dione with MolForge

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Related Compounds

(4S)-3-[(2S,3S)-2-[[dimethyl(phenyl)silyl]methyl]-3-(4-fluorophenyl)-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102046797
(5R,6R)-5-[[dimethyl(phenyl)silyl]methyl]-6-(4-fluorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-1,3-oxazinane-2,4-dione
CID 102046801
(5R,6R)-6-[3,5-bis(trifluoromethyl)phenyl]-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-1,3-oxazinane-2,4-dione
CID 135063018
(5R,6R)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-6-phenyl-1,3-oxazinane-2,4-dione
CID 49817806
(4S)-3-[(2S,3S)-2-[[dimethyl(phenyl)silyl]methyl]-3-hydroxy-3-phenylpropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102046794
(4S)-3-[(2S,3S)-3-(3,5-ditert-butylphenyl)-2-[[dimethyl(phenyl)silyl]methyl]-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102046795
(5R,6R)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-6-(4-methoxyphenyl)-5-methyl-1,3-oxazinane-2,4-dione
CID 102046800
(2S,3R,6S,9R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,9-dimethyl-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-6-phenylmethoxydodec-11-ene-1,8-dione
CID 135023341
4-[(5R,6R)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2,4-dioxo-1,3-oxazinan-6-yl]benzonitrile
CID 135061105
(4R,5S)-3-[(E,3S,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxydodec-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 10604014
(4R,5S)-3-[(E,3R,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxydodec-6-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 10794035
tert-butyl N-benzyl-N-[(2R,3S)-3-benzyl-2-hydroxy-4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutyl]carbamate
CID 15714170

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-(3,5-ditert-butylphenyl)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-1,3-oxazinane-2,4-dione?
The IUPAC name of (5R,6R)-6-(3,5-ditert-butylphenyl)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-1,3-oxazinane-2,4-dione (CID 102046799) is (5R,6R)-6-(3,5-ditert-butylphenyl)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-1,3-oxazinane-2,4-dione.
What is the SMILES notation for (5R,6R)-6-(3,5-ditert-butylphenyl)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-1,3-oxazinane-2,4-dione?
The canonical SMILES for (5R,6R)-6-(3,5-ditert-butylphenyl)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-1,3-oxazinane-2,4-dione is CC(C)(C)c1cc([C@H]2OC(=O)N([C@H](CO)c3ccccc3)C(=O)[C@]2(C)C[Si](C)(C)c2ccccc2)cc(C(C)(C)C)c1.
What is the InChIKey of (5R,6R)-6-(3,5-ditert-butylphenyl)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-1,3-oxazinane-2,4-dione?
The InChIKey is TYMQWNVMFLJJPV-PCJZJSDKSA-N. The full InChI is InChI=1S/C36H47NO4Si/c1-34(2,3)27-20-26(21-28(22-27)35(4,5)6)31-36(7,24-42(8,9)29-18-14-11-15-19-29)32(39)37(33(40)41-31)30(23-38)25-16-12-10-13-17-25/h10-22,30-31,38H,23-24H2,1-9H3/t30-,31-,36-/m1/s1.
What are the key properties of (5R,6R)-6-(3,5-ditert-butylphenyl)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-1,3-oxazinane-2,4-dione?
(5R,6R)-6-(3,5-ditert-butylphenyl)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-1,3-oxazinane-2,4-dione has a molecular weight of 585.86 g/mol, XLogP of 7.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-(3,5-ditert-butylphenyl)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-1,3-oxazinane-2,4-dione is sourced from PubChem (CID 102046799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).