ethyl (2E)-2-[(1S,2R,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethylbut-1-enoxy)-8-methyl-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-ylidene]acetate

C27H44O5Si — CID 44551582

IUPACethyl (2E)-2-[(1S,2R,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethylbut-1-enoxy)-8-methyl-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-ylidene]acetate
SMILESCCOC(=O)/C=C1\C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]23C=C(C)C[C@](OC=C(CC)CC)(OC2)[C@H]13
InChIInChI=1S/C27H44O5Si/c1-10-20(11-2)17-30-27-16-19(4)15-26(18-31-27)22(32-33(8,9)25(5,6)7)13-21(24(26)27)14-23(28)29-12-3/h14-15,17,22,24H,10-13,16,18H2,1-9H3/b21-14+/t22-,24-,26+,27+/m1/s1
InChIKeyFTENBFVOMJSHFX-NMMBZPLPSA-N
MW476.73 g/mol
LogP6.67
Rot. Bonds8

About ethyl (2E)-2-[(1S,2R,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethylbut-1-enoxy)-8-methyl-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-ylidene]acetate

ethyl (2E)-2-[(1S,2R,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethylbut-1-enoxy)-8-methyl-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-ylidene]acetate (PubChem CID 44551582) has the molecular formula C27H44O5Si and a molecular weight of 476.73 g/mol. Its IUPAC name is ethyl (2E)-2-[(1S,2R,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethylbut-1-enoxy)-8-methyl-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(1S,2R,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethylbut-1-enoxy)-8-methyl-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-ylidene]acetate
PubChem CID44551582
Molecular FormulaC27H44O5Si
Molecular Weight476.73 g/mol
Exact Mass476.30
IUPAC Nameethyl (2E)-2-[(1S,2R,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethylbut-1-enoxy)-8-methyl-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-ylidene]acetate
SMILESCCOC(=O)/C=C1\C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]23C=C(C)C[C@](OC=C(CC)CC)(OC2)[C@H]13
InChIInChI=1S/C27H44O5Si/c1-10-20(11-2)17-30-27-16-19(4)15-26(18-31-27)22(32-33(8,9)25(5,6)7)13-21(24(26)27)14-23(28)29-12-3/h14-15,17,22,24H,10-13,16,18H2,1-9H3/b21-14+/t22-,24-,26+,27+/m1/s1
InChIKeyFTENBFVOMJSHFX-NMMBZPLPSA-N
XLogP6.67
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.73
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2E)-2-[(1S,2R,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethylbut-1-enoxy)-8-methyl-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(1S,2R,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethylbut-1-enoxy)-8-methyl-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(1S,2R,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethylbut-1-enoxy)-8-methyl-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-ylidene]acetate (CID 44551582) is ethyl (2E)-2-[(1S,2R,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethylbut-1-enoxy)-8-methyl-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(1S,2R,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethylbut-1-enoxy)-8-methyl-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(1S,2R,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethylbut-1-enoxy)-8-methyl-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-ylidene]acetate is CCOC(=O)/C=C1\C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]23C=C(C)C[C@](OC=C(CC)CC)(OC2)[C@H]13.
What is the InChIKey of ethyl (2E)-2-[(1S,2R,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethylbut-1-enoxy)-8-methyl-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-ylidene]acetate?
The InChIKey is FTENBFVOMJSHFX-NMMBZPLPSA-N. The full InChI is InChI=1S/C27H44O5Si/c1-10-20(11-2)17-30-27-16-19(4)15-26(18-31-27)22(32-33(8,9)25(5,6)7)13-21(24(26)27)14-23(28)29-12-3/h14-15,17,22,24H,10-13,16,18H2,1-9H3/b21-14+/t22-,24-,26+,27+/m1/s1.
What are the key properties of ethyl (2E)-2-[(1S,2R,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethylbut-1-enoxy)-8-methyl-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-ylidene]acetate?
ethyl (2E)-2-[(1S,2R,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethylbut-1-enoxy)-8-methyl-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-ylidene]acetate has a molecular weight of 476.73 g/mol, XLogP of 6.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(1S,2R,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethylbut-1-enoxy)-8-methyl-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-ylidene]acetate is sourced from PubChem (CID 44551582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).