[(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R)-4,8-dimethyl-7-oxo-4-triethylsilyloxynona-2,8-dienoate

C25H44O4Si — CID 135021660

IUPAC[(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R)-4,8-dimethyl-7-oxo-4-triethylsilyloxynona-2,8-dienoate
SMILESC=CCC[C@H](C)[C@@H](C)OC(=O)/C=C/[C@@](C)(CCC(=O)C(=C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C25H44O4Si/c1-10-14-15-21(7)22(8)28-24(27)17-19-25(9,18-16-23(26)20(5)6)29-30(11-2,12-3)13-4/h10,17,19,21-22H,1,5,11-16,18H2,2-4,6-9H3/b19-17+/t21-,22+,25+/m0/s1
InChIKeyCLJIBFSRAASKES-VAWWRJTMSA-N
MW436.71 g/mol
LogP6.78
Rot. Bonds16

About [(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R)-4,8-dimethyl-7-oxo-4-triethylsilyloxynona-2,8-dienoate

[(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R)-4,8-dimethyl-7-oxo-4-triethylsilyloxynona-2,8-dienoate (PubChem CID 135021660) has the molecular formula C25H44O4Si and a molecular weight of 436.71 g/mol. Its IUPAC name is [(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R)-4,8-dimethyl-7-oxo-4-triethylsilyloxynona-2,8-dienoate.

Molecular Properties

Compound Name[(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R)-4,8-dimethyl-7-oxo-4-triethylsilyloxynona-2,8-dienoate
PubChem CID135021660
Molecular FormulaC25H44O4Si
Molecular Weight436.71 g/mol
Exact Mass436.30
IUPAC Name[(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R)-4,8-dimethyl-7-oxo-4-triethylsilyloxynona-2,8-dienoate
SMILESC=CCC[C@H](C)[C@@H](C)OC(=O)/C=C/[C@@](C)(CCC(=O)C(=C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C25H44O4Si/c1-10-14-15-21(7)22(8)28-24(27)17-19-25(9,18-16-23(26)20(5)6)29-30(11-2,12-3)13-4/h10,17,19,21-22H,1,5,11-16,18H2,2-4,6-9H3/b19-17+/t21-,22+,25+/m0/s1
InChIKeyCLJIBFSRAASKES-VAWWRJTMSA-N
XLogP6.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.71
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate
CID 11245607
methyl (2E,6R,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate
CID 11280117
ethyl (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienoate
CID 24886407
(3E,5R,8S,9E,13S,14R)-8-hydroxy-5,9,13,14-tetramethyl-5-triethylsilyloxy-1-oxacyclotetradeca-3,9-dien-2-one
CID 25213182
[(2R,3S)-3,7-dimethyloct-6-en-2-yl] (E,4R)-8-diethoxyphosphoryl-4-methyl-7-oxo-4-triethylsilyloxynon-2-enoate
CID 25213816
(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
CID 101187369
ethyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldec-2-enoate
CID 134837965
(3E,5S,6S,7S,9R,11E,13E,15S,16R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
CID 134845514
ethyl (2E)-4,8-dimethyl-7-oxo-4-triethylsilyloxynona-2,8-dienoate
CID 135020746
[(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R,7S)-7-hydroxy-4,8-dimethyl-4-triethylsilyloxynona-2,8-dienoate
CID 135021661
tert-butyl (2E,4E,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,4-dienoate
CID 138970753
Prosta-5,10,13-trien-1-oic acid, 15-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-9-oxo-, methyl ester, (5Z,13E,15S)-
CID 5366470

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R)-4,8-dimethyl-7-oxo-4-triethylsilyloxynona-2,8-dienoate?
The IUPAC name of [(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R)-4,8-dimethyl-7-oxo-4-triethylsilyloxynona-2,8-dienoate (CID 135021660) is [(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R)-4,8-dimethyl-7-oxo-4-triethylsilyloxynona-2,8-dienoate.
What is the SMILES notation for [(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R)-4,8-dimethyl-7-oxo-4-triethylsilyloxynona-2,8-dienoate?
The canonical SMILES for [(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R)-4,8-dimethyl-7-oxo-4-triethylsilyloxynona-2,8-dienoate is C=CCC[C@H](C)[C@@H](C)OC(=O)/C=C/[C@@](C)(CCC(=O)C(=C)C)O[Si](CC)(CC)CC.
What is the InChIKey of [(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R)-4,8-dimethyl-7-oxo-4-triethylsilyloxynona-2,8-dienoate?
The InChIKey is CLJIBFSRAASKES-VAWWRJTMSA-N. The full InChI is InChI=1S/C25H44O4Si/c1-10-14-15-21(7)22(8)28-24(27)17-19-25(9,18-16-23(26)20(5)6)29-30(11-2,12-3)13-4/h10,17,19,21-22H,1,5,11-16,18H2,2-4,6-9H3/b19-17+/t21-,22+,25+/m0/s1.
What are the key properties of [(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R)-4,8-dimethyl-7-oxo-4-triethylsilyloxynona-2,8-dienoate?
[(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R)-4,8-dimethyl-7-oxo-4-triethylsilyloxynona-2,8-dienoate has a molecular weight of 436.71 g/mol, XLogP of 6.78, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R)-4,8-dimethyl-7-oxo-4-triethylsilyloxynona-2,8-dienoate is sourced from PubChem (CID 135021660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).