[(2E,4E,7S)-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]-7-tri(propan-2-yl)silyloxyocta-2,4-dienyl] 2,2-dimethylpropanoate

C30H52O5Si — CID 11016781

IUPAC[(2E,4E,7S)-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]-7-tri(propan-2-yl)silyloxyocta-2,4-dienyl] 2,2-dimethylpropanoate
SMILESCC(/C=C/COC(=O)C(C)(C)C)=C\C[C@@H](C[C@@H]1C=CC[C@@H](CC=O)O1)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C30H52O5Si/c1-22(2)36(23(3)4,24(5)6)35-28(21-27-15-11-14-26(34-27)18-19-31)17-16-25(7)13-12-20-33-29(32)30(8,9)10/h11-13,15-16,19,22-24,26-28H,14,17-18,20-21H2,1-10H3/b13-12+,25-16+/t26-,27-,28-/m0/s1
InChIKeyQIKGRFYCJIZDQE-IEQRHLMWSA-N
MW520.83 g/mol
LogP7.72
Rot. Bonds14

About [(2E,4E,7S)-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]-7-tri(propan-2-yl)silyloxyocta-2,4-dienyl] 2,2-dimethylpropanoate

[(2E,4E,7S)-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]-7-tri(propan-2-yl)silyloxyocta-2,4-dienyl] 2,2-dimethylpropanoate (PubChem CID 11016781) has the molecular formula C30H52O5Si and a molecular weight of 520.83 g/mol. Its IUPAC name is [(2E,4E,7S)-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]-7-tri(propan-2-yl)silyloxyocta-2,4-dienyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2E,4E,7S)-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]-7-tri(propan-2-yl)silyloxyocta-2,4-dienyl] 2,2-dimethylpropanoate
PubChem CID11016781
Molecular FormulaC30H52O5Si
Molecular Weight520.83 g/mol
Exact Mass520.36
IUPAC Name[(2E,4E,7S)-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]-7-tri(propan-2-yl)silyloxyocta-2,4-dienyl] 2,2-dimethylpropanoate
SMILESCC(/C=C/COC(=O)C(C)(C)C)=C\C[C@@H](C[C@@H]1C=CC[C@@H](CC=O)O1)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C30H52O5Si/c1-22(2)36(23(3)4,24(5)6)35-28(21-27-15-11-14-26(34-27)18-19-31)17-16-25(7)13-12-20-33-29(32)30(8,9)10/h11-13,15-16,19,22-24,26-28H,14,17-18,20-21H2,1-10H3/b13-12+,25-16+/t26-,27-,28-/m0/s1
InChIKeyQIKGRFYCJIZDQE-IEQRHLMWSA-N
XLogP7.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.83
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2E,4E,7S)-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]-7-tri(propan-2-yl)silyloxyocta-2,4-dienyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

2-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]acetaldehyde
CID 134957302
methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate
CID 10873544
methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxobutyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate
CID 10983245
methyl (E,2S,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidene-9-oxo-3-triethylsilyloxynon-4-enoate
CID 11719757
ethyl (4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyltetradeca-4,6-dienoate
CID 71600180
ethyl (4E,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyltetradeca-4,6-dienoate
CID 71600181
methyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl]-2H-pyran-2-yl]acetate
CID 102235684
2-[(2R,6R)-2-[(2E,7R)-7-[tert-butyl(dimethyl)silyl]oxynona-2,8-dien-2-yl]-6-methoxy-3-methyl-2,5-dihydropyran-6-yl]acetic acid
CID 177629627

Frequently Asked Questions

What is the IUPAC name of [(2E,4E,7S)-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]-7-tri(propan-2-yl)silyloxyocta-2,4-dienyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2E,4E,7S)-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]-7-tri(propan-2-yl)silyloxyocta-2,4-dienyl] 2,2-dimethylpropanoate (CID 11016781) is [(2E,4E,7S)-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]-7-tri(propan-2-yl)silyloxyocta-2,4-dienyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2E,4E,7S)-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]-7-tri(propan-2-yl)silyloxyocta-2,4-dienyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2E,4E,7S)-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]-7-tri(propan-2-yl)silyloxyocta-2,4-dienyl] 2,2-dimethylpropanoate is CC(/C=C/COC(=O)C(C)(C)C)=C\C[C@@H](C[C@@H]1C=CC[C@@H](CC=O)O1)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [(2E,4E,7S)-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]-7-tri(propan-2-yl)silyloxyocta-2,4-dienyl] 2,2-dimethylpropanoate?
The InChIKey is QIKGRFYCJIZDQE-IEQRHLMWSA-N. The full InChI is InChI=1S/C30H52O5Si/c1-22(2)36(23(3)4,24(5)6)35-28(21-27-15-11-14-26(34-27)18-19-31)17-16-25(7)13-12-20-33-29(32)30(8,9)10/h11-13,15-16,19,22-24,26-28H,14,17-18,20-21H2,1-10H3/b13-12+,25-16+/t26-,27-,28-/m0/s1.
What are the key properties of [(2E,4E,7S)-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]-7-tri(propan-2-yl)silyloxyocta-2,4-dienyl] 2,2-dimethylpropanoate?
[(2E,4E,7S)-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]-7-tri(propan-2-yl)silyloxyocta-2,4-dienyl] 2,2-dimethylpropanoate has a molecular weight of 520.83 g/mol, XLogP of 7.72, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E,7S)-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]-7-tri(propan-2-yl)silyloxyocta-2,4-dienyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11016781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).