methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate

C23H38O5Si — CID 10873544

IUPACmethyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate
SMILESCOC(=O)/C=C/C(C)=C/C[C@@H](C[C@@H]1C=CC[C@@H](CC=O)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H38O5Si/c1-18(12-14-22(25)26-5)11-13-21(28-29(6,7)23(2,3)4)17-20-10-8-9-19(27-20)15-16-24/h8,10-12,14,16,19-21H,9,13,15,17H2,1-7H3/b14-12+,18-11+/t19-,20-,21-/m0/s1
InChIKeyYRKWLRRZEIVFAY-VUFSXDCPSA-N
MW422.64 g/mol
LogP5.14
Rot. Bonds10

About methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate

methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate (PubChem CID 10873544) has the molecular formula C23H38O5Si and a molecular weight of 422.64 g/mol. Its IUPAC name is methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate
PubChem CID10873544
Molecular FormulaC23H38O5Si
Molecular Weight422.64 g/mol
Exact Mass422.25
IUPAC Namemethyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate
SMILESCOC(=O)/C=C/C(C)=C/C[C@@H](C[C@@H]1C=CC[C@@H](CC=O)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H38O5Si/c1-18(12-14-22(25)26-5)11-13-21(28-29(6,7)23(2,3)4)17-20-10-8-9-19(27-20)15-16-24/h8,10-12,14,16,19-21H,9,13,15,17H2,1-7H3/b14-12+,18-11+/t19-,20-,21-/m0/s1
InChIKeyYRKWLRRZEIVFAY-VUFSXDCPSA-N
XLogP5.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.64
LogP ≤ 55.14
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate with MolForge

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Related Compounds

methyl (E)-2-(2-methyl-1-triethylsilyloxyprop-2-enyl)hexadec-2-enoate
CID 23729629
(3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-8-[tert-butyl(dimethyl)silyl]oxy-24-methyl-14,16-bis(triethylsilyloxy)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 10974685
methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexa-1,3-diene-1-carboxylate
CID 11269542
(2S)-2-[(2R)-6-oxo-5-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydropyran-2-yl]propanal
CID 44254821
(E)-3-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylprop-2-enal
CID 134886681
2-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]acetaldehyde
CID 134957302
ethyl (2E,4E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-9-oxodeca-2,4-dienoate
CID 139252199
(3Z,6S,8S,9E,11E)-8-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3,10-dimethyl-1-oxacyclotrideca-3,9,11-trien-2-one
CID 166441855
4-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-2-methyl-2H-furan-5-one
CID 10892707
methyl (Z)-2-(2-methyl-1-triethylsilyloxyprop-2-enyl)hexadec-2-enoate
CID 45275512
ethyl (4E,6E,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-11-oxoundeca-2,4,6-trienoate
CID 57788298
[(E)-but-2-enyl] (Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate
CID 59941497

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate?
The IUPAC name of methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate (CID 10873544) is methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate?
The canonical SMILES for methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate is COC(=O)/C=C/C(C)=C/C[C@@H](C[C@@H]1C=CC[C@@H](CC=O)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate?
The InChIKey is YRKWLRRZEIVFAY-VUFSXDCPSA-N. The full InChI is InChI=1S/C23H38O5Si/c1-18(12-14-22(25)26-5)11-13-21(28-29(6,7)23(2,3)4)17-20-10-8-9-19(27-20)15-16-24/h8,10-12,14,16,19-21H,9,13,15,17H2,1-7H3/b14-12+,18-11+/t19-,20-,21-/m0/s1.
What are the key properties of methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate?
methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate has a molecular weight of 422.64 g/mol, XLogP of 5.14, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate is sourced from PubChem (CID 10873544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).