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

C21H35BrO5Si — CID 10972807

IUPACmethyl (4R,7S)-7-[(2R,3S)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate
SMILESC=C(Br)C[C@@H]1O[C@H]1[C@H](CC(=C)[C@@H](C)C(=O)CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H35BrO5Si/c1-13(15(3)16(23)12-19(24)25-7)10-18(20-17(26-20)11-14(2)22)27-28(8,9)21(4,5)6/h15,17-18,20H,1-2,10-12H2,3-9H3/t15-,17+,18+,20-/m1/s1
InChIKeyLDRXTHSRFNSCHF-HGKSCXNLSA-N
MW475.50 g/mol
LogP5.16
Rot. Bonds11

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

methyl (4R,7S)-7-[(2R,3S)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate (PubChem CID 10972807) has the molecular formula C21H35BrO5Si and a molecular weight of 475.50 g/mol. Its IUPAC name is methyl (4R,7S)-7-[(2R,3S)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate.

Molecular Properties

Compound Namemethyl (4R,7S)-7-[(2R,3S)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate
PubChem CID10972807
Molecular FormulaC21H35BrO5Si
Molecular Weight475.50 g/mol
Exact Mass474.14
IUPAC Namemethyl (4R,7S)-7-[(2R,3S)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate
SMILESC=C(Br)C[C@@H]1O[C@H]1[C@H](CC(=C)[C@@H](C)C(=O)CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H35BrO5Si/c1-13(15(3)16(23)12-19(24)25-7)10-18(20-17(26-20)11-14(2)22)27-28(8,9)21(4,5)6/h15,17-18,20H,1-2,10-12H2,3-9H3/t15-,17+,18+,20-/m1/s1
InChIKeyLDRXTHSRFNSCHF-HGKSCXNLSA-N
XLogP5.16
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

methyl (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxo-7-[(2S,3R)-3-prop-2-ynyloxiran-2-yl]heptanoate
CID 134952854
[(4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]-3-oxoheptanoate
CID 138977976
(2R,5S)-5-[(2R,3S)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-methylidenepentanal
CID 10862333
methyl (4R,7S)-7-[(2R,3R)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate
CID 11385975
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
Methyl 7-[2-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate
CID 102582669

Frequently Asked Questions

What is the IUPAC name of methyl (4R,7S)-7-[(2R,3S)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate?
The IUPAC name of methyl (4R,7S)-7-[(2R,3S)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate (CID 10972807) is methyl (4R,7S)-7-[(2R,3S)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate.
What is the SMILES notation for methyl (4R,7S)-7-[(2R,3S)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate?
The canonical SMILES for methyl (4R,7S)-7-[(2R,3S)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate is C=C(Br)C[C@@H]1O[C@H]1[C@H](CC(=C)[C@@H](C)C(=O)CC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (4R,7S)-7-[(2R,3S)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate?
The InChIKey is LDRXTHSRFNSCHF-HGKSCXNLSA-N. The full InChI is InChI=1S/C21H35BrO5Si/c1-13(15(3)16(23)12-19(24)25-7)10-18(20-17(26-20)11-14(2)22)27-28(8,9)21(4,5)6/h15,17-18,20H,1-2,10-12H2,3-9H3/t15-,17+,18+,20-/m1/s1.
What are the key properties of methyl (4R,7S)-7-[(2R,3S)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate?
methyl (4R,7S)-7-[(2R,3S)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate has a molecular weight of 475.50 g/mol, XLogP of 5.16, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,7S)-7-[(2R,3S)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate is sourced from PubChem (CID 10972807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).