methyl (3R,4R,7S)-7-[(2R,3R)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-triethylsilyloxyheptanoate

C27H51BrO5Si2 — CID 101100792

IUPACmethyl (3R,4R,7S)-7-[(2R,3R)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-triethylsilyloxyheptanoate
SMILESC=C(Br)C[C@H]1O[C@H]1[C@H](CC(=C)[C@@H](C)[C@@H](CC(=O)OC)O[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H51BrO5Si2/c1-13-35(14-2,15-3)33-22(18-25(29)30-10)21(6)19(4)16-24(26-23(31-26)17-20(5)28)32-34(11,12)27(7,8)9/h21-24,26H,4-5,13-18H2,1-3,6-12H3/t21-,22-,23-,24+,26-/m1/s1
InChIKeyRQPPGFQLTZJFHE-FYAAGUIMSA-N
MW591.78 g/mol
LogP7.98
Rot. Bonds16

About methyl (3R,4R,7S)-7-[(2R,3R)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-triethylsilyloxyheptanoate

methyl (3R,4R,7S)-7-[(2R,3R)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-triethylsilyloxyheptanoate (PubChem CID 101100792) has the molecular formula C27H51BrO5Si2 and a molecular weight of 591.78 g/mol. Its IUPAC name is methyl (3R,4R,7S)-7-[(2R,3R)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-triethylsilyloxyheptanoate.

Molecular Properties

Compound Namemethyl (3R,4R,7S)-7-[(2R,3R)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-triethylsilyloxyheptanoate
PubChem CID101100792
Molecular FormulaC27H51BrO5Si2
Molecular Weight591.78 g/mol
Exact Mass590.25
IUPAC Namemethyl (3R,4R,7S)-7-[(2R,3R)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-triethylsilyloxyheptanoate
SMILESC=C(Br)C[C@H]1O[C@H]1[C@H](CC(=C)[C@@H](C)[C@@H](CC(=O)OC)O[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H51BrO5Si2/c1-13-35(14-2,15-3)33-22(18-25(29)30-10)21(6)19(4)16-24(26-23(31-26)17-20(5)28)32-34(11,12)27(7,8)9/h21-24,26H,4-5,13-18H2,1-3,6-12H3/t21-,22-,23-,24+,26-/m1/s1
InChIKeyRQPPGFQLTZJFHE-FYAAGUIMSA-N
XLogP7.98
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.78
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl (4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3S)-3-[(3E,5S,6R)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-4-methyl-5-methylidene-3-oxoheptanoate
CID 10984172
methyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptanoate
CID 11514981
methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutanoate
CID 15202310
methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]butanoate
CID 10267051
methyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutanoate
CID 11817464
dimethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate
CID 102115680
methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoate
CID 101115916
methyl 5-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptanoate
CID 74025798
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
CID 14264897
methyl (3R,4S)-3-amino-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoropentanoate
CID 59806230
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-5-oxohexanoate
CID 89272980
methyl (3S,4R)-3,7-dimethyl-4-triethylsilyloxyoct-6-enoate
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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,7S)-7-[(2R,3R)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-triethylsilyloxyheptanoate?
The IUPAC name of methyl (3R,4R,7S)-7-[(2R,3R)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-triethylsilyloxyheptanoate (CID 101100792) is methyl (3R,4R,7S)-7-[(2R,3R)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-triethylsilyloxyheptanoate.
What is the SMILES notation for methyl (3R,4R,7S)-7-[(2R,3R)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-triethylsilyloxyheptanoate?
The canonical SMILES for methyl (3R,4R,7S)-7-[(2R,3R)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-triethylsilyloxyheptanoate is C=C(Br)C[C@H]1O[C@H]1[C@H](CC(=C)[C@@H](C)[C@@H](CC(=O)OC)O[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3R,4R,7S)-7-[(2R,3R)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-triethylsilyloxyheptanoate?
The InChIKey is RQPPGFQLTZJFHE-FYAAGUIMSA-N. The full InChI is InChI=1S/C27H51BrO5Si2/c1-13-35(14-2,15-3)33-22(18-25(29)30-10)21(6)19(4)16-24(26-23(31-26)17-20(5)28)32-34(11,12)27(7,8)9/h21-24,26H,4-5,13-18H2,1-3,6-12H3/t21-,22-,23-,24+,26-/m1/s1.
What are the key properties of methyl (3R,4R,7S)-7-[(2R,3R)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-triethylsilyloxyheptanoate?
methyl (3R,4R,7S)-7-[(2R,3R)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-triethylsilyloxyheptanoate has a molecular weight of 591.78 g/mol, XLogP of 7.98, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R,7S)-7-[(2R,3R)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-triethylsilyloxyheptanoate is sourced from PubChem (CID 101100792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).