methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]oxan-2-yl]-4-methylocta-2,4-dienoate

C28H50O5Si — CID 135047713

IUPACmethyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]oxan-2-yl]-4-methylocta-2,4-dienoate
SMILESC=C[C@H](C)[C@H](C[C@@H]1CCC[C@@H](C[C@H](C/C=C(C)/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C)O1)OC
InChIInChI=1S/C28H50O5Si/c1-11-22(3)26(30-7)20-24-14-12-13-23(32-24)19-25(33-34(9,10)28(4,5)6)17-15-21(2)16-18-27(29)31-8/h11,15-16,18,22-26H,1,12-14,17,19-20H2,2-10H3/b18-16+,21-15+/t22-,23-,24-,25-,26-/m0/s1
InChIKeyNJRBIGZLXQXZKD-ZAKZIPJLSA-N
MW494.79 g/mol
LogP7.00
Rot. Bonds13

About methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]oxan-2-yl]-4-methylocta-2,4-dienoate

methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]oxan-2-yl]-4-methylocta-2,4-dienoate (PubChem CID 135047713) has the molecular formula C28H50O5Si and a molecular weight of 494.79 g/mol. Its IUPAC name is methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]oxan-2-yl]-4-methylocta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]oxan-2-yl]-4-methylocta-2,4-dienoate
PubChem CID135047713
Molecular FormulaC28H50O5Si
Molecular Weight494.79 g/mol
Exact Mass494.34
IUPAC Namemethyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]oxan-2-yl]-4-methylocta-2,4-dienoate
SMILESC=C[C@H](C)[C@H](C[C@@H]1CCC[C@@H](C[C@H](C/C=C(C)/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C)O1)OC
InChIInChI=1S/C28H50O5Si/c1-11-22(3)26(30-7)20-24-14-12-13-23(32-24)19-25(33-34(9,10)28(4,5)6)17-15-21(2)16-18-27(29)31-8/h11,15-16,18,22-26H,1,12-14,17,19-20H2,2-10H3/b18-16+,21-15+/t22-,23-,24-,25-,26-/m0/s1
InChIKeyNJRBIGZLXQXZKD-ZAKZIPJLSA-N
XLogP7.00
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.79
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-8-[(2S,6S)-6-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]oxan-2-yl]-4-methylocta-2,4-dienoate with MolForge

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Related Compounds

Ratjadone D
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CID 15934810
(2R)-2-[(1E,3Z,5R,7E,9E)-11-[(2R,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]tetrahydropyran-2-yl]-3,5,7-trimethyl-undeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
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(2S)-2-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]-2,3-dihydropyran-6-one
CID 10926661
ethyl (2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoate
CID 11619467
(2S,3S)-2-[(2S,5S,6R,7S,8Z,10Z,12E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyltetradeca-8,10,12-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one
CID 15965829
ethyl (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienoate
CID 24886407
methyl (2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoate
CID 25022837
methyl (E)-3-[(2R,3R)-3-[(3R,5Z,7E,9E)-3-methyl-11-trimethylsilylundeca-5,7,9-trienyl]oxiran-2-yl]prop-2-enoate
CID 44471285
(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8-hydroxy-10-methoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 44606633
(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 44606800
[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-5-methyl-7-oxodeca-2,4,8-trienoate
CID 46855129

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]oxan-2-yl]-4-methylocta-2,4-dienoate?
The IUPAC name of methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]oxan-2-yl]-4-methylocta-2,4-dienoate (CID 135047713) is methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]oxan-2-yl]-4-methylocta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]oxan-2-yl]-4-methylocta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]oxan-2-yl]-4-methylocta-2,4-dienoate is C=C[C@H](C)[C@H](C[C@@H]1CCC[C@@H](C[C@H](C/C=C(C)/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C)O1)OC.
What is the InChIKey of methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]oxan-2-yl]-4-methylocta-2,4-dienoate?
The InChIKey is NJRBIGZLXQXZKD-ZAKZIPJLSA-N. The full InChI is InChI=1S/C28H50O5Si/c1-11-22(3)26(30-7)20-24-14-12-13-23(32-24)19-25(33-34(9,10)28(4,5)6)17-15-21(2)16-18-27(29)31-8/h11,15-16,18,22-26H,1,12-14,17,19-20H2,2-10H3/b18-16+,21-15+/t22-,23-,24-,25-,26-/m0/s1.
What are the key properties of methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]oxan-2-yl]-4-methylocta-2,4-dienoate?
methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]oxan-2-yl]-4-methylocta-2,4-dienoate has a molecular weight of 494.79 g/mol, XLogP of 7.00, 13 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-8-[(2S,6S)-6-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]oxan-2-yl]-4-methylocta-2,4-dienoate is sourced from PubChem (CID 135047713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).