1-O-[tert-butyl(dimethyl)silyl] 5-O-ethyl (2S,3S,4S)-3-[(E)-hept-1-enyl]-2-methyl-4-pentylpentanedioate

C26H50O4Si — CID 11316996

IUPAC1-O-[tert-butyl(dimethyl)silyl] 5-O-ethyl (2S,3S,4S)-3-[(E)-hept-1-enyl]-2-methyl-4-pentylpentanedioate
SMILESCCCCC/C=C/[C@@H]([C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)[C@H](CCCCC)C(=O)OCC
InChIInChI=1S/C26H50O4Si/c1-10-13-15-16-18-19-22(23(20-17-14-11-2)25(28)29-12-3)21(4)24(27)30-31(8,9)26(5,6)7/h18-19,21-23H,10-17,20H2,1-9H3/b19-18+/t21-,22-,23-/m0/s1
InChIKeyVOZNDARPTWYRDS-JHHDSSINSA-N
MW454.77 g/mol
LogP7.68
Rot. Bonds15

About 1-O-[tert-butyl(dimethyl)silyl] 5-O-ethyl (2S,3S,4S)-3-[(E)-hept-1-enyl]-2-methyl-4-pentylpentanedioate

1-O-[tert-butyl(dimethyl)silyl] 5-O-ethyl (2S,3S,4S)-3-[(E)-hept-1-enyl]-2-methyl-4-pentylpentanedioate (PubChem CID 11316996) has the molecular formula C26H50O4Si and a molecular weight of 454.77 g/mol. Its IUPAC name is 1-O-[tert-butyl(dimethyl)silyl] 5-O-ethyl (2S,3S,4S)-3-[(E)-hept-1-enyl]-2-methyl-4-pentylpentanedioate.

Molecular Properties

Compound Name1-O-[tert-butyl(dimethyl)silyl] 5-O-ethyl (2S,3S,4S)-3-[(E)-hept-1-enyl]-2-methyl-4-pentylpentanedioate
PubChem CID11316996
Molecular FormulaC26H50O4Si
Molecular Weight454.77 g/mol
Exact Mass454.35
IUPAC Name1-O-[tert-butyl(dimethyl)silyl] 5-O-ethyl (2S,3S,4S)-3-[(E)-hept-1-enyl]-2-methyl-4-pentylpentanedioate
SMILESCCCCC/C=C/[C@@H]([C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)[C@H](CCCCC)C(=O)OCC
InChIInChI=1S/C26H50O4Si/c1-10-13-15-16-18-19-22(23(20-17-14-11-2)25(28)29-12-3)21(4)24(27)30-31(8,9)26(5,6)7/h18-19,21-23H,10-17,20H2,1-9H3/b19-18+/t21-,22-,23-/m0/s1
InChIKeyVOZNDARPTWYRDS-JHHDSSINSA-N
XLogP7.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.77
LogP ≤ 57.68
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'}

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Related Compounds

(3S,4R)-4-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyloxetan-2-one
CID 11495287
(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7,9-dimethyl-12-[(2S)-4-oxopentan-2-yl]-1-oxacyclododec-9-en-2-one
CID 12000578
Ethyl 1-[4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-4-methylcyclohex-3-ene-1-carboxylate
CID 49871243
methyl (Z)-10-[tert-butyl(dimethyl)silyl]oxy-3-oxo-6-propan-2-yldec-7-enoate
CID 134833524
methyl (3S)-3-[(1R)-4,4-dimethyl-1-prop-2-enyl-2-trimethylsilyloxycyclopent-2-en-1-yl]butanoate
CID 134844353
[(4R,5S,7E,9R,10R,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyltrideca-1,7-dien-4-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate
CID 134867137
[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate
CID 135009086
methyl (1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxocyclohept-3-ene-1-carboxylate
CID 164682180
Ethyl 3-(3-tripropylsilyloxycyclohex-2-en-1-yl)butanoate
CID 53304458
tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpropyl]cyclopent-2-en-1-yl]acetate
CID 71479945
[tert-butyl(dimethyl)silyl] (E,2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate
CID 9891515
[tert-butyl(dimethyl)silyl] (E,2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate
CID 9931630

Frequently Asked Questions

What is the IUPAC name of 1-O-[tert-butyl(dimethyl)silyl] 5-O-ethyl (2S,3S,4S)-3-[(E)-hept-1-enyl]-2-methyl-4-pentylpentanedioate?
The IUPAC name of 1-O-[tert-butyl(dimethyl)silyl] 5-O-ethyl (2S,3S,4S)-3-[(E)-hept-1-enyl]-2-methyl-4-pentylpentanedioate (CID 11316996) is 1-O-[tert-butyl(dimethyl)silyl] 5-O-ethyl (2S,3S,4S)-3-[(E)-hept-1-enyl]-2-methyl-4-pentylpentanedioate.
What is the SMILES notation for 1-O-[tert-butyl(dimethyl)silyl] 5-O-ethyl (2S,3S,4S)-3-[(E)-hept-1-enyl]-2-methyl-4-pentylpentanedioate?
The canonical SMILES for 1-O-[tert-butyl(dimethyl)silyl] 5-O-ethyl (2S,3S,4S)-3-[(E)-hept-1-enyl]-2-methyl-4-pentylpentanedioate is CCCCC/C=C/[C@@H]([C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)[C@H](CCCCC)C(=O)OCC.
What is the InChIKey of 1-O-[tert-butyl(dimethyl)silyl] 5-O-ethyl (2S,3S,4S)-3-[(E)-hept-1-enyl]-2-methyl-4-pentylpentanedioate?
The InChIKey is VOZNDARPTWYRDS-JHHDSSINSA-N. The full InChI is InChI=1S/C26H50O4Si/c1-10-13-15-16-18-19-22(23(20-17-14-11-2)25(28)29-12-3)21(4)24(27)30-31(8,9)26(5,6)7/h18-19,21-23H,10-17,20H2,1-9H3/b19-18+/t21-,22-,23-/m0/s1.
What are the key properties of 1-O-[tert-butyl(dimethyl)silyl] 5-O-ethyl (2S,3S,4S)-3-[(E)-hept-1-enyl]-2-methyl-4-pentylpentanedioate?
1-O-[tert-butyl(dimethyl)silyl] 5-O-ethyl (2S,3S,4S)-3-[(E)-hept-1-enyl]-2-methyl-4-pentylpentanedioate has a molecular weight of 454.77 g/mol, XLogP of 7.68, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[tert-butyl(dimethyl)silyl] 5-O-ethyl (2S,3S,4S)-3-[(E)-hept-1-enyl]-2-methyl-4-pentylpentanedioate is sourced from PubChem (CID 11316996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).