(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

C30H29F6NO4Si — CID 135063018

IUPAC(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
SMILESC[C@]1(C[Si](C)(C)c2ccccc2)C(=O)N([C@H](CO)c2ccccc2)C(=O)O[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H29F6NO4Si/c1-28(18-42(2,3)23-12-8-5-9-13-23)25(20-14-21(29(31,32)33)16-22(15-20)30(34,35)36)41-27(40)37(26(28)39)24(17-38)19-10-6-4-7-11-19/h4-16,24-25,38H,17-18H2,1-3H3/t24-,25-,28-/m1/s1
InChIKeyURLFUIOYYRGEIW-INNMJMHTSA-N
MW609.64 g/mol
LogP7.10
Rot. Bonds7

About (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

(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 (PubChem CID 135063018) has the molecular formula C30H29F6NO4Si and a molecular weight of 609.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135063018
Molecular FormulaC30H29F6NO4Si
Molecular Weight609.64 g/mol
Exact Mass609.18
IUPAC Name(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
SMILESC[C@]1(C[Si](C)(C)c2ccccc2)C(=O)N([C@H](CO)c2ccccc2)C(=O)O[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H29F6NO4Si/c1-28(18-42(2,3)23-12-8-5-9-13-23)25(20-14-21(29(31,32)33)16-22(15-20)30(34,35)36)41-27(40)37(26(28)39)24(17-38)19-10-6-4-7-11-19/h4-16,24-25,38H,17-18H2,1-3H3/t24-,25-,28-/m1/s1
InChIKeyURLFUIOYYRGEIW-INNMJMHTSA-N
XLogP7.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.64
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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)-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)-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
(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
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
2-Oxo-5,6-diphenyl-3-[(3-trimethylsilylphenyl)methyl]morpholine-4-carboxylic acid
CID 53955995

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]1(C[Si](C)(C)c2ccccc2)C(=O)N([C@H](CO)c2ccccc2)C(=O)O[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (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?
The InChIKey is URLFUIOYYRGEIW-INNMJMHTSA-N. The full InChI is InChI=1S/C30H29F6NO4Si/c1-28(18-42(2,3)23-12-8-5-9-13-23)25(20-14-21(29(31,32)33)16-22(15-20)30(34,35)36)41-27(40)37(26(28)39)24(17-38)19-10-6-4-7-11-19/h4-16,24-25,38H,17-18H2,1-3H3/t24-,25-,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 609.64 g/mol, XLogP of 7.10, 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-bis(trifluoromethyl)phenyl]-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-1,3-oxazinane-2,4-dione is sourced from PubChem (CID 135063018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).