methyl 2-[(1R,3S)-3-methyl-1-trimethylsilyloxyhex-5-enyl]-5-oxocyclopentene-1-carboxylate

C17H28O4Si — CID 10314201

IUPACmethyl 2-[(1R,3S)-3-methyl-1-trimethylsilyloxyhex-5-enyl]-5-oxocyclopentene-1-carboxylate
SMILESC=CC[C@H](C)C[C@@H](O[Si](C)(C)C)C1=C(C(=O)OC)C(=O)CC1
InChIInChI=1S/C17H28O4Si/c1-7-8-12(2)11-15(21-22(4,5)6)13-9-10-14(18)16(13)17(19)20-3/h7,12,15H,1,8-11H2,2-6H3/t12-,15+/m0/s1
InChIKeyPVYYPSMLHQHNBR-SWLSCSKDSA-N
MW324.49 g/mol
LogP3.64
Rot. Bonds8

About methyl 2-[(1R,3S)-3-methyl-1-trimethylsilyloxyhex-5-enyl]-5-oxocyclopentene-1-carboxylate

methyl 2-[(1R,3S)-3-methyl-1-trimethylsilyloxyhex-5-enyl]-5-oxocyclopentene-1-carboxylate (PubChem CID 10314201) has the molecular formula C17H28O4Si and a molecular weight of 324.49 g/mol. Its IUPAC name is methyl 2-[(1R,3S)-3-methyl-1-trimethylsilyloxyhex-5-enyl]-5-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1R,3S)-3-methyl-1-trimethylsilyloxyhex-5-enyl]-5-oxocyclopentene-1-carboxylate
PubChem CID10314201
Molecular FormulaC17H28O4Si
Molecular Weight324.49 g/mol
Exact Mass324.18
IUPAC Namemethyl 2-[(1R,3S)-3-methyl-1-trimethylsilyloxyhex-5-enyl]-5-oxocyclopentene-1-carboxylate
SMILESC=CC[C@H](C)C[C@@H](O[Si](C)(C)C)C1=C(C(=O)OC)C(=O)CC1
InChIInChI=1S/C17H28O4Si/c1-7-8-12(2)11-15(21-22(4,5)6)13-9-10-14(18)16(13)17(19)20-3/h7,12,15H,1,8-11H2,2-6H3/t12-,15+/m0/s1
InChIKeyPVYYPSMLHQHNBR-SWLSCSKDSA-N
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.64
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_4', 'substructure': 'N/A'}

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Related Compounds

(6S,8S,9E,11aS)-8-methoxy-3,6,10-trimethyl-5,6,7,8,11,11a-hexahydrocyclodeca[b]furan-2,4-dione
CID 24882167
PGA1, methyl ester, trimethylsilyl ether
CID 91743543
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11490144
(2R,4S,8E,10E)-7-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-8,10-diene-1,5-dione
CID 11712644
methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]oxan-2-yl]-4-methylocta-2,4-dienoate
CID 134900066
(8E,10E)-7-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-8,10-diene-1,5-dione
CID 134973760
8-Methoxy-3,6,10-trimethyl-5,6,7,8,11,11a-hexahydrocyclodeca[b]furan-2,4-dione
CID 74343740
methyl (E)-7-(5-oxo-3-trimethylsilyloxycyclopenten-1-yl)hept-2-enoate
CID 13055680
(4R)-5-[(E)-6-methoxycarbonylhexylidene)-4-octyl-4-trimethylsilyloxy-2-cyclopentenone
CID 13767767
methyl (7Z)-7-[(2R)-2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-ylidene]heptanoate
CID 13767768
7-(2-Acetyloxy-5-oxocyclopent-3-en-1-yl)heptyl acetate
CID 14233060
methyl (E)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-2-enoate
CID 14731781

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3S)-3-methyl-1-trimethylsilyloxyhex-5-enyl]-5-oxocyclopentene-1-carboxylate?
The IUPAC name of methyl 2-[(1R,3S)-3-methyl-1-trimethylsilyloxyhex-5-enyl]-5-oxocyclopentene-1-carboxylate (CID 10314201) is methyl 2-[(1R,3S)-3-methyl-1-trimethylsilyloxyhex-5-enyl]-5-oxocyclopentene-1-carboxylate.
What is the SMILES notation for methyl 2-[(1R,3S)-3-methyl-1-trimethylsilyloxyhex-5-enyl]-5-oxocyclopentene-1-carboxylate?
The canonical SMILES for methyl 2-[(1R,3S)-3-methyl-1-trimethylsilyloxyhex-5-enyl]-5-oxocyclopentene-1-carboxylate is C=CC[C@H](C)C[C@@H](O[Si](C)(C)C)C1=C(C(=O)OC)C(=O)CC1.
What is the InChIKey of methyl 2-[(1R,3S)-3-methyl-1-trimethylsilyloxyhex-5-enyl]-5-oxocyclopentene-1-carboxylate?
The InChIKey is PVYYPSMLHQHNBR-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H28O4Si/c1-7-8-12(2)11-15(21-22(4,5)6)13-9-10-14(18)16(13)17(19)20-3/h7,12,15H,1,8-11H2,2-6H3/t12-,15+/m0/s1.
What are the key properties of methyl 2-[(1R,3S)-3-methyl-1-trimethylsilyloxyhex-5-enyl]-5-oxocyclopentene-1-carboxylate?
methyl 2-[(1R,3S)-3-methyl-1-trimethylsilyloxyhex-5-enyl]-5-oxocyclopentene-1-carboxylate has a molecular weight of 324.49 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3S)-3-methyl-1-trimethylsilyloxyhex-5-enyl]-5-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 10314201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).