tert-butyl (2E,4Z,7R,12R,13R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoate

C28H54O5Si — CID 10345822

IUPACtert-butyl (2E,4Z,7R,12R,13R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoate
SMILESC/C(=C/C(C)=C/C(=O)OC(C)(C)C)C[C@H](C)CCCC[C@@H](O)[C@H](CO)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H54O5Si/c1-21(16-22(2)17-23(3)18-26(31)33-27(4,5)6)14-12-13-15-25(30)24(19-29)20-32-34(10,11)28(7,8)9/h17-18,21,24-25,29-30H,12-16,19-20H2,1-11H3/b22-17-,23-18+/t21-,24-,25-/m1/s1
InChIKeyVODJKLYYEZEFGB-JDIWSMSDSA-N
MW498.82 g/mol
LogP6.80
Rot. Bonds14

About tert-butyl (2E,4Z,7R,12R,13R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoate

tert-butyl (2E,4Z,7R,12R,13R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoate (PubChem CID 10345822) has the molecular formula C28H54O5Si and a molecular weight of 498.82 g/mol. Its IUPAC name is tert-butyl (2E,4Z,7R,12R,13R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoate.

Molecular Properties

Compound Nametert-butyl (2E,4Z,7R,12R,13R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoate
PubChem CID10345822
Molecular FormulaC28H54O5Si
Molecular Weight498.82 g/mol
Exact Mass498.37
IUPAC Nametert-butyl (2E,4Z,7R,12R,13R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoate
SMILESC/C(=C/C(C)=C/C(=O)OC(C)(C)C)C[C@H](C)CCCC[C@@H](O)[C@H](CO)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H54O5Si/c1-21(16-22(2)17-23(3)18-26(31)33-27(4,5)6)14-12-13-15-25(30)24(19-29)20-32-34(10,11)28(7,8)9/h17-18,21,24-25,29-30H,12-16,19-20H2,1-11H3/b22-17-,23-18+/t21-,24-,25-/m1/s1
InChIKeyVODJKLYYEZEFGB-JDIWSMSDSA-N
XLogP6.80
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.82
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,4Z,7R,12R,13R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoate?
The IUPAC name of tert-butyl (2E,4Z,7R,12R,13R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoate (CID 10345822) is tert-butyl (2E,4Z,7R,12R,13R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoate.
What is the SMILES notation for tert-butyl (2E,4Z,7R,12R,13R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoate?
The canonical SMILES for tert-butyl (2E,4Z,7R,12R,13R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoate is C/C(=C/C(C)=C/C(=O)OC(C)(C)C)C[C@H](C)CCCC[C@@H](O)[C@H](CO)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (2E,4Z,7R,12R,13R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoate?
The InChIKey is VODJKLYYEZEFGB-JDIWSMSDSA-N. The full InChI is InChI=1S/C28H54O5Si/c1-21(16-22(2)17-23(3)18-26(31)33-27(4,5)6)14-12-13-15-25(30)24(19-29)20-32-34(10,11)28(7,8)9/h17-18,21,24-25,29-30H,12-16,19-20H2,1-11H3/b22-17-,23-18+/t21-,24-,25-/m1/s1.
What are the key properties of tert-butyl (2E,4Z,7R,12R,13R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoate?
tert-butyl (2E,4Z,7R,12R,13R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoate has a molecular weight of 498.82 g/mol, XLogP of 6.80, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,4Z,7R,12R,13R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoate is sourced from PubChem (CID 10345822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).