[(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hepta-2,6-dienoate

C24H42O4Si — CID 91055270

IUPAC[(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hepta-2,6-dienoate
SMILESC=CCCC=CC(=O)OCC(C)=C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)OC
InChIInChI=1S/C24H42O4Si/c1-11-13-14-15-16-22(25)27-18-19(3)17-20(4)23(21(12-2)26-8)28-29(9,10)24(5,6)7/h11-12,15-17,20-21,23H,1-2,13-14,18H2,3-10H3/t20-,21+,23+/m1/s1
InChIKeyFTPDLJBTVSKSBO-GIWBLDEGSA-N
MW422.68 g/mol
LogP6.23
Rot. Bonds13

About [(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hepta-2,6-dienoate

[(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hepta-2,6-dienoate (PubChem CID 91055270) has the molecular formula C24H42O4Si and a molecular weight of 422.68 g/mol. Its IUPAC name is [(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hepta-2,6-dienoate.

Molecular Properties

Compound Name[(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hepta-2,6-dienoate
PubChem CID91055270
Molecular FormulaC24H42O4Si
Molecular Weight422.68 g/mol
Exact Mass422.29
IUPAC Name[(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hepta-2,6-dienoate
SMILESC=CCCC=CC(=O)OCC(C)=C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)OC
InChIInChI=1S/C24H42O4Si/c1-11-13-14-15-16-22(25)27-18-19(3)17-20(4)23(21(12-2)26-8)28-29(9,10)24(5,6)7/h11-12,15-17,20-21,23H,1-2,13-14,18H2,3-10H3/t20-,21+,23+/m1/s1
InChIKeyFTPDLJBTVSKSBO-GIWBLDEGSA-N
XLogP6.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.68
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

ethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate
CID 71546755
ethyl (E)-3-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]prop-2-enoate
CID 15934809
(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyran-6-one
CID 10220446
methyl (2E,4E,8E,10E,14S)-7-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
CID 10645825
diethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienedioate
CID 10838660
ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate
CID 11080521
ethyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6-methylhept-2-enoate
CID 11141640
ethyl (E,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 11197810
methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate
CID 11259620
methyl (E,4R,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-enoate
CID 11290062
ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-enoate
CID 11403840
ethyl (2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoate
CID 11619467

Frequently Asked Questions

What is the IUPAC name of [(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hepta-2,6-dienoate?
The IUPAC name of [(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hepta-2,6-dienoate (CID 91055270) is [(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hepta-2,6-dienoate.
What is the SMILES notation for [(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hepta-2,6-dienoate?
The canonical SMILES for [(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hepta-2,6-dienoate is C=CCCC=CC(=O)OCC(C)=C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)OC.
What is the InChIKey of [(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hepta-2,6-dienoate?
The InChIKey is FTPDLJBTVSKSBO-GIWBLDEGSA-N. The full InChI is InChI=1S/C24H42O4Si/c1-11-13-14-15-16-22(25)27-18-19(3)17-20(4)23(21(12-2)26-8)28-29(9,10)24(5,6)7/h11-12,15-17,20-21,23H,1-2,13-14,18H2,3-10H3/t20-,21+,23+/m1/s1.
What are the key properties of [(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hepta-2,6-dienoate?
[(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hepta-2,6-dienoate has a molecular weight of 422.68 g/mol, XLogP of 6.23, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hepta-2,6-dienoate is sourced from PubChem (CID 91055270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).