ethyl 3-ethyl-5-(2,3,7,9,9-pentamethyl-8-triethylsilyloxy-1,4-dioxaspiro[4.5]dec-6-en-8-yl)penta-2,4-dienoate

C28H48O5Si — CID 123586551

IUPACethyl 3-ethyl-5-(2,3,7,9,9-pentamethyl-8-triethylsilyloxy-1,4-dioxaspiro[4.5]dec-6-en-8-yl)penta-2,4-dienoate
SMILESCCOC(=O)C=C(C=CC1(O[Si](CC)(CC)CC)C(C)=CC2(CC1(C)C)OC(C)C(C)O2)CC
InChIInChI=1S/C28H48O5Si/c1-11-24(18-25(29)30-12-2)16-17-28(33-34(13-3,14-4)15-5)21(6)19-27(20-26(28,9)10)31-22(7)23(8)32-27/h16-19,22-23H,11-15,20H2,1-10H3
InChIKeyQQMOPWDXNDJGMP-UHFFFAOYSA-N
MW492.77 g/mol
LogP7.10
Rot. Bonds10

About ethyl 3-ethyl-5-(2,3,7,9,9-pentamethyl-8-triethylsilyloxy-1,4-dioxaspiro[4.5]dec-6-en-8-yl)penta-2,4-dienoate

ethyl 3-ethyl-5-(2,3,7,9,9-pentamethyl-8-triethylsilyloxy-1,4-dioxaspiro[4.5]dec-6-en-8-yl)penta-2,4-dienoate (PubChem CID 123586551) has the molecular formula C28H48O5Si and a molecular weight of 492.77 g/mol. Its IUPAC name is ethyl 3-ethyl-5-(2,3,7,9,9-pentamethyl-8-triethylsilyloxy-1,4-dioxaspiro[4.5]dec-6-en-8-yl)penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 3-ethyl-5-(2,3,7,9,9-pentamethyl-8-triethylsilyloxy-1,4-dioxaspiro[4.5]dec-6-en-8-yl)penta-2,4-dienoate
PubChem CID123586551
Molecular FormulaC28H48O5Si
Molecular Weight492.77 g/mol
Exact Mass492.33
IUPAC Nameethyl 3-ethyl-5-(2,3,7,9,9-pentamethyl-8-triethylsilyloxy-1,4-dioxaspiro[4.5]dec-6-en-8-yl)penta-2,4-dienoate
SMILESCCOC(=O)C=C(C=CC1(O[Si](CC)(CC)CC)C(C)=CC2(CC1(C)C)OC(C)C(C)O2)CC
InChIInChI=1S/C28H48O5Si/c1-11-24(18-25(29)30-12-2)16-17-28(33-34(13-3,14-4)15-5)21(6)19-27(20-26(28,9)10)31-22(7)23(8)32-27/h16-19,22-23H,11-15,20H2,1-10H3
InChIKeyQQMOPWDXNDJGMP-UHFFFAOYSA-N
XLogP7.10
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.77
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 ethyl 3-ethyl-5-(2,3,7,9,9-pentamethyl-8-triethylsilyloxy-1,4-dioxaspiro[4.5]dec-6-en-8-yl)penta-2,4-dienoate?
The IUPAC name of ethyl 3-ethyl-5-(2,3,7,9,9-pentamethyl-8-triethylsilyloxy-1,4-dioxaspiro[4.5]dec-6-en-8-yl)penta-2,4-dienoate (CID 123586551) is ethyl 3-ethyl-5-(2,3,7,9,9-pentamethyl-8-triethylsilyloxy-1,4-dioxaspiro[4.5]dec-6-en-8-yl)penta-2,4-dienoate.
What is the SMILES notation for ethyl 3-ethyl-5-(2,3,7,9,9-pentamethyl-8-triethylsilyloxy-1,4-dioxaspiro[4.5]dec-6-en-8-yl)penta-2,4-dienoate?
The canonical SMILES for ethyl 3-ethyl-5-(2,3,7,9,9-pentamethyl-8-triethylsilyloxy-1,4-dioxaspiro[4.5]dec-6-en-8-yl)penta-2,4-dienoate is CCOC(=O)C=C(C=CC1(O[Si](CC)(CC)CC)C(C)=CC2(CC1(C)C)OC(C)C(C)O2)CC.
What is the InChIKey of ethyl 3-ethyl-5-(2,3,7,9,9-pentamethyl-8-triethylsilyloxy-1,4-dioxaspiro[4.5]dec-6-en-8-yl)penta-2,4-dienoate?
The InChIKey is QQMOPWDXNDJGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O5Si/c1-11-24(18-25(29)30-12-2)16-17-28(33-34(13-3,14-4)15-5)21(6)19-27(20-26(28,9)10)31-22(7)23(8)32-27/h16-19,22-23H,11-15,20H2,1-10H3.
What are the key properties of ethyl 3-ethyl-5-(2,3,7,9,9-pentamethyl-8-triethylsilyloxy-1,4-dioxaspiro[4.5]dec-6-en-8-yl)penta-2,4-dienoate?
ethyl 3-ethyl-5-(2,3,7,9,9-pentamethyl-8-triethylsilyloxy-1,4-dioxaspiro[4.5]dec-6-en-8-yl)penta-2,4-dienoate has a molecular weight of 492.77 g/mol, XLogP of 7.10, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-5-(2,3,7,9,9-pentamethyl-8-triethylsilyloxy-1,4-dioxaspiro[4.5]dec-6-en-8-yl)penta-2,4-dienoate is sourced from PubChem (CID 123586551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).