ethyl (2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E)-5-(2,2-dimethylpropanoyloxy)-2-methylpenta-1,3-dienyl]-5-methyloxan-2-yl]hexa-2,4-dienoate

C31H52O6Si — CID 11489709

IUPACethyl (2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E)-5-(2,2-dimethylpropanoyloxy)-2-methylpenta-1,3-dienyl]-5-methyloxan-2-yl]hexa-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/C[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](/C=C(C)\C=C\COC(=O)C(C)(C)C)O1
InChIInChI=1S/C31H52O6Si/c1-12-34-28(32)19-15-13-14-18-25-22-27(37-38(10,11)31(7,8)9)24(3)26(36-25)21-23(2)17-16-20-35-29(33)30(4,5)6/h13-17,19,21,24-27H,12,18,20,22H2,1-11H3/b14-13+,17-16+,19-15+,23-21-/t24-,25-,26+,27-/m0/s1
InChIKeyWHHVEDKLTYGWLX-VQFUSTRNSA-N
MW548.84 g/mol
LogP7.33
Rot. Bonds11

About ethyl (2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E)-5-(2,2-dimethylpropanoyloxy)-2-methylpenta-1,3-dienyl]-5-methyloxan-2-yl]hexa-2,4-dienoate

ethyl (2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E)-5-(2,2-dimethylpropanoyloxy)-2-methylpenta-1,3-dienyl]-5-methyloxan-2-yl]hexa-2,4-dienoate (PubChem CID 11489709) has the molecular formula C31H52O6Si and a molecular weight of 548.84 g/mol. Its IUPAC name is ethyl (2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E)-5-(2,2-dimethylpropanoyloxy)-2-methylpenta-1,3-dienyl]-5-methyloxan-2-yl]hexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E)-5-(2,2-dimethylpropanoyloxy)-2-methylpenta-1,3-dienyl]-5-methyloxan-2-yl]hexa-2,4-dienoate
PubChem CID11489709
Molecular FormulaC31H52O6Si
Molecular Weight548.84 g/mol
Exact Mass548.35
IUPAC Nameethyl (2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E)-5-(2,2-dimethylpropanoyloxy)-2-methylpenta-1,3-dienyl]-5-methyloxan-2-yl]hexa-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/C[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](/C=C(C)\C=C\COC(=O)C(C)(C)C)O1
InChIInChI=1S/C31H52O6Si/c1-12-34-28(32)19-15-13-14-18-25-22-27(37-38(10,11)31(7,8)9)24(3)26(36-25)21-23(2)17-16-20-35-29(33)30(4,5)6/h13-17,19,21,24-27H,12,18,20,22H2,1-11H3/b14-13+,17-16+,19-15+,23-21-/t24-,25-,26+,27-/m0/s1
InChIKeyWHHVEDKLTYGWLX-VQFUSTRNSA-N
XLogP7.33
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.84
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E)-5-(2,2-dimethylpropanoyloxy)-2-methylpenta-1,3-dienyl]-5-methyloxan-2-yl]hexa-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E)-5-(2,2-dimethylpropanoyloxy)-2-methylpenta-1,3-dienyl]-5-methyloxan-2-yl]hexa-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E)-5-(2,2-dimethylpropanoyloxy)-2-methylpenta-1,3-dienyl]-5-methyloxan-2-yl]hexa-2,4-dienoate (CID 11489709) is ethyl (2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E)-5-(2,2-dimethylpropanoyloxy)-2-methylpenta-1,3-dienyl]-5-methyloxan-2-yl]hexa-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E)-5-(2,2-dimethylpropanoyloxy)-2-methylpenta-1,3-dienyl]-5-methyloxan-2-yl]hexa-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E)-5-(2,2-dimethylpropanoyloxy)-2-methylpenta-1,3-dienyl]-5-methyloxan-2-yl]hexa-2,4-dienoate is CCOC(=O)/C=C/C=C/C[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](/C=C(C)\C=C\COC(=O)C(C)(C)C)O1.
What is the InChIKey of ethyl (2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E)-5-(2,2-dimethylpropanoyloxy)-2-methylpenta-1,3-dienyl]-5-methyloxan-2-yl]hexa-2,4-dienoate?
The InChIKey is WHHVEDKLTYGWLX-VQFUSTRNSA-N. The full InChI is InChI=1S/C31H52O6Si/c1-12-34-28(32)19-15-13-14-18-25-22-27(37-38(10,11)31(7,8)9)24(3)26(36-25)21-23(2)17-16-20-35-29(33)30(4,5)6/h13-17,19,21,24-27H,12,18,20,22H2,1-11H3/b14-13+,17-16+,19-15+,23-21-/t24-,25-,26+,27-/m0/s1.
What are the key properties of ethyl (2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E)-5-(2,2-dimethylpropanoyloxy)-2-methylpenta-1,3-dienyl]-5-methyloxan-2-yl]hexa-2,4-dienoate?
ethyl (2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E)-5-(2,2-dimethylpropanoyloxy)-2-methylpenta-1,3-dienyl]-5-methyloxan-2-yl]hexa-2,4-dienoate has a molecular weight of 548.84 g/mol, XLogP of 7.33, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1Z,3E)-5-(2,2-dimethylpropanoyloxy)-2-methylpenta-1,3-dienyl]-5-methyloxan-2-yl]hexa-2,4-dienoate is sourced from PubChem (CID 11489709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).