methyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-(oxan-2-yloxy)dec-5-enoate

C26H48O5Si — CID 102283657

IUPACmethyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-(oxan-2-yloxy)dec-5-enoate
SMILESC=C(C[C@@H](COC1CCCCO1)O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)C[C@@H](C)C(=O)OC
InChIInChI=1S/C26H48O5Si/c1-19(16-22(4)25(27)28-8)15-20(2)21(3)17-23(31-32(9,10)26(5,6)7)18-30-24-13-11-12-14-29-24/h15,19,22-24H,3,11-14,16-18H2,1-2,4-10H3/b20-15+/t19-,22+,23-,24?/m0/s1
InChIKeyZBNPEWUJVWNVRW-QCWSWERASA-N
MW468.75 g/mol
LogP6.65
Rot. Bonds12

About methyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-(oxan-2-yloxy)dec-5-enoate

methyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-(oxan-2-yloxy)dec-5-enoate (PubChem CID 102283657) has the molecular formula C26H48O5Si and a molecular weight of 468.75 g/mol. Its IUPAC name is methyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-(oxan-2-yloxy)dec-5-enoate.

Molecular Properties

Compound Namemethyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-(oxan-2-yloxy)dec-5-enoate
PubChem CID102283657
Molecular FormulaC26H48O5Si
Molecular Weight468.75 g/mol
Exact Mass468.33
IUPAC Namemethyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-(oxan-2-yloxy)dec-5-enoate
SMILESC=C(C[C@@H](COC1CCCCO1)O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)C[C@@H](C)C(=O)OC
InChIInChI=1S/C26H48O5Si/c1-19(16-22(4)25(27)28-8)15-20(2)21(3)17-23(31-32(9,10)26(5,6)7)18-30-24-13-11-12-14-29-24/h15,19,22-24H,3,11-14,16-18H2,1-2,4-10H3/b20-15+/t19-,22+,23-,24?/m0/s1
InChIKeyZBNPEWUJVWNVRW-QCWSWERASA-N
XLogP6.65
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.75
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-(oxan-2-yloxy)dec-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (Z)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-8-(oxan-2-yloxy)oct-4-enoate
CID 173783694
[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (2S,3S)-2,3,6-trimethylhept-5-enoate
CID 11786271
methyl (5Z,7E)-8-[(4R,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-5-yl]octa-5,7-dienoate
CID 102518709

Frequently Asked Questions

What is the IUPAC name of methyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-(oxan-2-yloxy)dec-5-enoate?
The IUPAC name of methyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-(oxan-2-yloxy)dec-5-enoate (CID 102283657) is methyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-(oxan-2-yloxy)dec-5-enoate.
What is the SMILES notation for methyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-(oxan-2-yloxy)dec-5-enoate?
The canonical SMILES for methyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-(oxan-2-yloxy)dec-5-enoate is C=C(C[C@@H](COC1CCCCO1)O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)C[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-(oxan-2-yloxy)dec-5-enoate?
The InChIKey is ZBNPEWUJVWNVRW-QCWSWERASA-N. The full InChI is InChI=1S/C26H48O5Si/c1-19(16-22(4)25(27)28-8)15-20(2)21(3)17-23(31-32(9,10)26(5,6)7)18-30-24-13-11-12-14-29-24/h15,19,22-24H,3,11-14,16-18H2,1-2,4-10H3/b20-15+/t19-,22+,23-,24?/m0/s1.
What are the key properties of methyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-(oxan-2-yloxy)dec-5-enoate?
methyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-(oxan-2-yloxy)dec-5-enoate has a molecular weight of 468.75 g/mol, XLogP of 6.65, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R,4R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-methylidene-10-(oxan-2-yloxy)dec-5-enoate is sourced from PubChem (CID 102283657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).