1,1,1,3,3,3-hexafluoropropan-2-yl (3R,4S,5S)-3-hydroxy-4-methyl-2-methylidene-5-phenyl-5-triethylsilyloxypentanoate

C22H30F6O4Si — CID 132570554

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl (3R,4S,5S)-3-hydroxy-4-methyl-2-methylidene-5-phenyl-5-triethylsilyloxypentanoate
SMILESC=C(C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H](O)[C@H](C)[C@H](O[Si](CC)(CC)CC)c1ccccc1
InChIInChI=1S/C22H30F6O4Si/c1-6-33(7-2,8-3)32-18(16-12-10-9-11-13-16)14(4)17(29)15(5)19(30)31-20(21(23,24)25)22(26,27)28/h9-14,17-18,20,29H,5-8H2,1-4H3/t14-,17+,18-/m0/s1
InChIKeyOBUKCSRCLFYIFY-QGTPRVQTSA-N
MW500.55 g/mol
LogP6.34
Rot. Bonds11

About 1,1,1,3,3,3-hexafluoropropan-2-yl (3R,4S,5S)-3-hydroxy-4-methyl-2-methylidene-5-phenyl-5-triethylsilyloxypentanoate

1,1,1,3,3,3-hexafluoropropan-2-yl (3R,4S,5S)-3-hydroxy-4-methyl-2-methylidene-5-phenyl-5-triethylsilyloxypentanoate (PubChem CID 132570554) has the molecular formula C22H30F6O4Si and a molecular weight of 500.55 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (3R,4S,5S)-3-hydroxy-4-methyl-2-methylidene-5-phenyl-5-triethylsilyloxypentanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl (3R,4S,5S)-3-hydroxy-4-methyl-2-methylidene-5-phenyl-5-triethylsilyloxypentanoate
PubChem CID132570554
Molecular FormulaC22H30F6O4Si
Molecular Weight500.55 g/mol
Exact Mass500.18
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl (3R,4S,5S)-3-hydroxy-4-methyl-2-methylidene-5-phenyl-5-triethylsilyloxypentanoate
SMILESC=C(C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H](O)[C@H](C)[C@H](O[Si](CC)(CC)CC)c1ccccc1
InChIInChI=1S/C22H30F6O4Si/c1-6-33(7-2,8-3)32-18(16-12-10-9-11-13-16)14(4)17(29)15(5)19(30)31-20(21(23,24)25)22(26,27)28/h9-14,17-18,20,29H,5-8H2,1-4H3/t14-,17+,18-/m0/s1
InChIKeyOBUKCSRCLFYIFY-QGTPRVQTSA-N
XLogP6.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl (3S,4S,5S)-3-hydroxy-4-methyl-2-methylidene-5-phenyl-5-triethylsilyloxypentanoate
CID 132570553
ethyl (2S,3S,4R,5S)-3-hydroxy-2,4-dimethyl-5-phenyl-5-triethylsilyloxypentanoate
CID 132570563
benzhydryl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate
CID 122219133
(2S)-1-phenyl-2-[(S)-phenyl(triethylsilyloxy)methyl]butan-1-one
CID 101269774
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[hydroxy(naphthalen-1-yl)methyl]prop-2-enoate
CID 101382866
1-phenylethyl 3-methyl-2-methylidenepentanoate
CID 118040236
ethyl 2-methylidene-3-phenylbutanoate
CID 10081635
butan-2-yl 2-methylidene-3-phenylpentanoate
CID 174904170
naphthalen-2-yl 2-[phenyl(triethylsilyloxy)methyl]prop-2-enoate
CID 71484556
N-ethyl-2,2,2-trifluoro-N-(1-phenyl-1-trimethylsilyloxypropan-2-yl)acetamide
CID 91753864
benzhydryl 4-(trifluoromethyl)benzoate
CID 132819939
(1R,2S)-2-methyl-3-phenyl-1-[2-(trifluoromethyl)phenyl]-3-trimethylsilyloxypropan-1-ol
CID 72713135

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R,4S,5S)-3-hydroxy-4-methyl-2-methylidene-5-phenyl-5-triethylsilyloxypentanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R,4S,5S)-3-hydroxy-4-methyl-2-methylidene-5-phenyl-5-triethylsilyloxypentanoate (CID 132570554) is 1,1,1,3,3,3-hexafluoropropan-2-yl (3R,4S,5S)-3-hydroxy-4-methyl-2-methylidene-5-phenyl-5-triethylsilyloxypentanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl (3R,4S,5S)-3-hydroxy-4-methyl-2-methylidene-5-phenyl-5-triethylsilyloxypentanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl (3R,4S,5S)-3-hydroxy-4-methyl-2-methylidene-5-phenyl-5-triethylsilyloxypentanoate is C=C(C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H](O)[C@H](C)[C@H](O[Si](CC)(CC)CC)c1ccccc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R,4S,5S)-3-hydroxy-4-methyl-2-methylidene-5-phenyl-5-triethylsilyloxypentanoate?
The InChIKey is OBUKCSRCLFYIFY-QGTPRVQTSA-N. The full InChI is InChI=1S/C22H30F6O4Si/c1-6-33(7-2,8-3)32-18(16-12-10-9-11-13-16)14(4)17(29)15(5)19(30)31-20(21(23,24)25)22(26,27)28/h9-14,17-18,20,29H,5-8H2,1-4H3/t14-,17+,18-/m0/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R,4S,5S)-3-hydroxy-4-methyl-2-methylidene-5-phenyl-5-triethylsilyloxypentanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl (3R,4S,5S)-3-hydroxy-4-methyl-2-methylidene-5-phenyl-5-triethylsilyloxypentanoate has a molecular weight of 500.55 g/mol, XLogP of 6.34, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl (3R,4S,5S)-3-hydroxy-4-methyl-2-methylidene-5-phenyl-5-triethylsilyloxypentanoate is sourced from PubChem (CID 132570554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).