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

C21H34O5Si — CID 134952854

IUPACmethyl (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxo-7-[(2S,3R)-3-prop-2-ynyloxiran-2-yl]heptanoate
SMILESC#CC[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/C21H34O5Si/c1-10-11-17-20(25-17)18(26-27(8,9)21(4,5)6)12-14(2)15(3)16(22)13-19(23)24-7/h1,15,17-18,20H,2,11-13H2,3-9H3/t15-,17+,18+,20-/m0/s1
InChIKeyQDXPDMBSTPPYMQ-MMTROXRISA-N
MW394.58 g/mol
LogP3.88
Rot. Bonds10

About 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

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 (PubChem CID 134952854) has the molecular formula C21H34O5Si and a molecular weight of 394.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxo-7-[(2S,3R)-3-prop-2-ynyloxiran-2-yl]heptanoate
PubChem CID134952854
Molecular FormulaC21H34O5Si
Molecular Weight394.58 g/mol
Exact Mass394.22
IUPAC Namemethyl (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxo-7-[(2S,3R)-3-prop-2-ynyloxiran-2-yl]heptanoate
SMILESC#CC[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/C21H34O5Si/c1-10-11-17-20(25-17)18(26-27(8,9)21(4,5)6)12-14(2)15(3)16(22)13-19(23)24-7/h1,15,17-18,20H,2,11-13H2,3-9H3/t15-,17+,18+,20-/m0/s1
InChIKeyQDXPDMBSTPPYMQ-MMTROXRISA-N
XLogP3.88
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 53.88
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (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 122227997
[(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
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
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 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 (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxo-7-[(2S,3R)-3-prop-2-ynyloxiran-2-yl]heptanoate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CC[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 (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxo-7-[(2S,3R)-3-prop-2-ynyloxiran-2-yl]heptanoate?
The InChIKey is QDXPDMBSTPPYMQ-MMTROXRISA-N. The full InChI is InChI=1S/C21H34O5Si/c1-10-11-17-20(25-17)18(26-27(8,9)21(4,5)6)12-14(2)15(3)16(22)13-19(23)24-7/h1,15,17-18,20H,2,11-13H2,3-9H3/t15-,17+,18+,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 394.58 g/mol, XLogP of 3.88, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134952854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).