ethyl (2E,4E,6S,7S,8S)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnona-2,4-dienoate

C21H38O5Si — CID 134982850

IUPACethyl (2E,4E,6S,7S,8S)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnona-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/[C@H](C)[C@H](OC(C)=O)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O5Si/c1-10-24-19(23)14-12-11-13-16(2)20(26-18(4)22)17(3)15-25-27(8,9)21(5,6)7/h11-14,16-17,20H,10,15H2,1-9H3/b13-11+,14-12+/t16-,17-,20-/m0/s1
InChIKeyMYGSEEFLHOBUGO-XIKBFADJSA-N
MW398.62 g/mol
LogP4.89
Rot. Bonds10

About ethyl (2E,4E,6S,7S,8S)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnona-2,4-dienoate

ethyl (2E,4E,6S,7S,8S)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnona-2,4-dienoate (PubChem CID 134982850) has the molecular formula C21H38O5Si and a molecular weight of 398.62 g/mol. Its IUPAC name is ethyl (2E,4E,6S,7S,8S)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnona-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6S,7S,8S)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnona-2,4-dienoate
PubChem CID134982850
Molecular FormulaC21H38O5Si
Molecular Weight398.62 g/mol
Exact Mass398.25
IUPAC Nameethyl (2E,4E,6S,7S,8S)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnona-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/[C@H](C)[C@H](OC(C)=O)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O5Si/c1-10-24-19(23)14-12-11-13-16(2)20(26-18(4)22)17(3)15-25-27(8,9)21(5,6)7/h11-14,16-17,20H,10,15H2,1-9H3/b13-11+,14-12+/t16-,17-,20-/m0/s1
InChIKeyMYGSEEFLHOBUGO-XIKBFADJSA-N
XLogP4.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-oxodeca-2,4,8-trienoate
CID 11186803
tert-butyl (2E,4E)-9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate
CID 11824407
ethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate
CID 71546755
methyl (2E,4E,8E,10E,14S)-7-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
CID 10645825
(2S)-2-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]-2,3-dihydropyran-6-one
CID 10926661
(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
ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate
CID 11080521
(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3-dihydropyran-6-one
CID 11107972
methyl (E)-3-[(2R,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxiran-2-yl]prop-2-enoate
CID 11108924
ethyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6-methylhept-2-enoate
CID 11141640
[(2R,6E,8E,10R,12S,14Z)-10,12-bis(triethylsilyloxy)-15-trimethylstannylpentadeca-6,8,14-trien-2-yl] (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-iodonona-2,4,8-trienoate
CID 11147490
ethyl (E,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 11197810

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6S,7S,8S)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnona-2,4-dienoate?
The IUPAC name of ethyl (2E,4E,6S,7S,8S)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnona-2,4-dienoate (CID 134982850) is ethyl (2E,4E,6S,7S,8S)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnona-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E,6S,7S,8S)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnona-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E,6S,7S,8S)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnona-2,4-dienoate is CCOC(=O)/C=C/C=C/[C@H](C)[C@H](OC(C)=O)[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (2E,4E,6S,7S,8S)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnona-2,4-dienoate?
The InChIKey is MYGSEEFLHOBUGO-XIKBFADJSA-N. The full InChI is InChI=1S/C21H38O5Si/c1-10-24-19(23)14-12-11-13-16(2)20(26-18(4)22)17(3)15-25-27(8,9)21(5,6)7/h11-14,16-17,20H,10,15H2,1-9H3/b13-11+,14-12+/t16-,17-,20-/m0/s1.
What are the key properties of ethyl (2E,4E,6S,7S,8S)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnona-2,4-dienoate?
ethyl (2E,4E,6S,7S,8S)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnona-2,4-dienoate has a molecular weight of 398.62 g/mol, XLogP of 4.89, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6S,7S,8S)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnona-2,4-dienoate is sourced from PubChem (CID 134982850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).