ethyl (E,2S,3S,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-2,4,4,6-tetramethyltetradec-6-enoate

C26H52O5Si — CID 10838207

IUPACethyl (E,2S,3S,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-2,4,4,6-tetramethyltetradec-6-enoate
SMILESCCCCC[C@H](C/C=C(\C)[C@@H](O)C(C)(C)[C@@H](O)[C@H](C)C(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H52O5Si/c1-12-14-15-16-21(31-32(10,11)25(5,6)7)18-17-19(3)22(27)26(8,9)23(28)20(4)24(29)30-13-2/h17,20-23,27-28H,12-16,18H2,1-11H3/b19-17+/t20-,21+,22+,23-/m0/s1
InChIKeyVMGSVHLGURORFR-JWMSFEQUSA-N
MW472.78 g/mol
LogP6.24
Rot. Bonds14

About ethyl (E,2S,3S,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-2,4,4,6-tetramethyltetradec-6-enoate

ethyl (E,2S,3S,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-2,4,4,6-tetramethyltetradec-6-enoate (PubChem CID 10838207) has the molecular formula C26H52O5Si and a molecular weight of 472.78 g/mol. Its IUPAC name is ethyl (E,2S,3S,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-2,4,4,6-tetramethyltetradec-6-enoate.

Molecular Properties

Compound Nameethyl (E,2S,3S,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-2,4,4,6-tetramethyltetradec-6-enoate
PubChem CID10838207
Molecular FormulaC26H52O5Si
Molecular Weight472.78 g/mol
Exact Mass472.36
IUPAC Nameethyl (E,2S,3S,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-2,4,4,6-tetramethyltetradec-6-enoate
SMILESCCCCC[C@H](C/C=C(\C)[C@@H](O)C(C)(C)[C@@H](O)[C@H](C)C(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H52O5Si/c1-12-14-15-16-21(31-32(10,11)25(5,6)7)18-17-19(3)22(27)26(8,9)23(28)20(4)24(29)30-13-2/h17,20-23,27-28H,12-16,18H2,1-11H3/b19-17+/t20-,21+,22+,23-/m0/s1
InChIKeyVMGSVHLGURORFR-JWMSFEQUSA-N
XLogP6.24
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.78
LogP ≤ 56.24
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,2S,3S,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-2,4,4,6-tetramethyltetradec-6-enoate?
The IUPAC name of ethyl (E,2S,3S,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-2,4,4,6-tetramethyltetradec-6-enoate (CID 10838207) is ethyl (E,2S,3S,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-2,4,4,6-tetramethyltetradec-6-enoate.
What is the SMILES notation for ethyl (E,2S,3S,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-2,4,4,6-tetramethyltetradec-6-enoate?
The canonical SMILES for ethyl (E,2S,3S,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-2,4,4,6-tetramethyltetradec-6-enoate is CCCCC[C@H](C/C=C(\C)[C@@H](O)C(C)(C)[C@@H](O)[C@H](C)C(=O)OCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E,2S,3S,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-2,4,4,6-tetramethyltetradec-6-enoate?
The InChIKey is VMGSVHLGURORFR-JWMSFEQUSA-N. The full InChI is InChI=1S/C26H52O5Si/c1-12-14-15-16-21(31-32(10,11)25(5,6)7)18-17-19(3)22(27)26(8,9)23(28)20(4)24(29)30-13-2/h17,20-23,27-28H,12-16,18H2,1-11H3/b19-17+/t20-,21+,22+,23-/m0/s1.
What are the key properties of ethyl (E,2S,3S,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-2,4,4,6-tetramethyltetradec-6-enoate?
ethyl (E,2S,3S,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-2,4,4,6-tetramethyltetradec-6-enoate has a molecular weight of 472.78 g/mol, XLogP of 6.24, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2S,3S,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-2,4,4,6-tetramethyltetradec-6-enoate is sourced from PubChem (CID 10838207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).