methyl (E)-3-[(2S,3R)-2-[(1E,3E,7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3-dienyl]-3-formyloxiran-2-yl]prop-2-enoate

C24H40O5Si — CID 101265174

IUPACmethyl (E)-3-[(2S,3R)-2-[(1E,3E,7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3-dienyl]-3-formyloxiran-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@]1(/C=C/C(C)=C/CC[C@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[C@H]1C=O
InChIInChI=1S/C24H40O5Si/c1-18(13-15-24(21(17-25)28-24)16-14-22(26)27-7)11-10-12-19(2)20(3)29-30(8,9)23(4,5)6/h11,13-17,19-21H,10,12H2,1-9H3/b15-13+,16-14+,18-11+/t19-,20+,21-,24-/m0/s1
InChIKeyBPSWWBDVHSUMNE-VXHLPHSSSA-N
MW436.67 g/mol
LogP5.38
Rot. Bonds11

About methyl (E)-3-[(2S,3R)-2-[(1E,3E,7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3-dienyl]-3-formyloxiran-2-yl]prop-2-enoate

methyl (E)-3-[(2S,3R)-2-[(1E,3E,7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3-dienyl]-3-formyloxiran-2-yl]prop-2-enoate (PubChem CID 101265174) has the molecular formula C24H40O5Si and a molecular weight of 436.67 g/mol. Its IUPAC name is methyl (E)-3-[(2S,3R)-2-[(1E,3E,7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3-dienyl]-3-formyloxiran-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2S,3R)-2-[(1E,3E,7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3-dienyl]-3-formyloxiran-2-yl]prop-2-enoate
PubChem CID101265174
Molecular FormulaC24H40O5Si
Molecular Weight436.67 g/mol
Exact Mass436.26
IUPAC Namemethyl (E)-3-[(2S,3R)-2-[(1E,3E,7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3-dienyl]-3-formyloxiran-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@]1(/C=C/C(C)=C/CC[C@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[C@H]1C=O
InChIInChI=1S/C24H40O5Si/c1-18(13-15-24(21(17-25)28-24)16-14-22(26)27-7)11-10-12-19(2)20(3)29-30(8,9)23(4,5)6/h11,13-17,19-21H,10,12H2,1-9H3/b15-13+,16-14+,18-11+/t19-,20+,21-,24-/m0/s1
InChIKeyBPSWWBDVHSUMNE-VXHLPHSSSA-N
XLogP5.38
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.67
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (E)-3-[(2S,3R)-2-[(1E,3E,7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3-dienyl]-3-formyloxiran-2-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2S,3R)-2-[(1E,3E,7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3-dienyl]-3-formyloxiran-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2S,3R)-2-[(1E,3E,7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3-dienyl]-3-formyloxiran-2-yl]prop-2-enoate (CID 101265174) is methyl (E)-3-[(2S,3R)-2-[(1E,3E,7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3-dienyl]-3-formyloxiran-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2S,3R)-2-[(1E,3E,7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3-dienyl]-3-formyloxiran-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2S,3R)-2-[(1E,3E,7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3-dienyl]-3-formyloxiran-2-yl]prop-2-enoate is COC(=O)/C=C/[C@]1(/C=C/C(C)=C/CC[C@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[C@H]1C=O.
What is the InChIKey of methyl (E)-3-[(2S,3R)-2-[(1E,3E,7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3-dienyl]-3-formyloxiran-2-yl]prop-2-enoate?
The InChIKey is BPSWWBDVHSUMNE-VXHLPHSSSA-N. The full InChI is InChI=1S/C24H40O5Si/c1-18(13-15-24(21(17-25)28-24)16-14-22(26)27-7)11-10-12-19(2)20(3)29-30(8,9)23(4,5)6/h11,13-17,19-21H,10,12H2,1-9H3/b15-13+,16-14+,18-11+/t19-,20+,21-,24-/m0/s1.
What are the key properties of methyl (E)-3-[(2S,3R)-2-[(1E,3E,7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3-dienyl]-3-formyloxiran-2-yl]prop-2-enoate?
methyl (E)-3-[(2S,3R)-2-[(1E,3E,7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3-dienyl]-3-formyloxiran-2-yl]prop-2-enoate has a molecular weight of 436.67 g/mol, XLogP of 5.38, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2S,3R)-2-[(1E,3E,7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3-dienyl]-3-formyloxiran-2-yl]prop-2-enoate is sourced from PubChem (CID 101265174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).