diethyl (2E,4R,8R,9E)-4,6,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2,10-dimethylundeca-2,9-dienedioate

C35H70O7Si3 — CID 10985310

IUPACdiethyl (2E,4R,8R,9E)-4,6,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2,10-dimethylundeca-2,9-dienedioate
SMILESCCOC(=O)/C(C)=C/[C@@H](CC(C[C@H](/C=C(\C)C(=O)OCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H70O7Si3/c1-20-38-31(36)26(3)22-28(40-43(14,15)33(5,6)7)24-30(42-45(18,19)35(11,12)13)25-29(23-27(4)32(37)39-21-2)41-44(16,17)34(8,9)10/h22-23,28-30H,20-21,24-25H2,1-19H3/b26-22+,27-23+/t28-,29-/m0/s1
InChIKeyPFPIQFWHBLXLDU-WFVQRVIESA-N
MW687.20 g/mol
LogP9.96
Rot. Bonds16

About diethyl (2E,4R,8R,9E)-4,6,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2,10-dimethylundeca-2,9-dienedioate

diethyl (2E,4R,8R,9E)-4,6,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2,10-dimethylundeca-2,9-dienedioate (PubChem CID 10985310) has the molecular formula C35H70O7Si3 and a molecular weight of 687.20 g/mol. Its IUPAC name is diethyl (2E,4R,8R,9E)-4,6,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2,10-dimethylundeca-2,9-dienedioate.

Molecular Properties

Compound Namediethyl (2E,4R,8R,9E)-4,6,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2,10-dimethylundeca-2,9-dienedioate
PubChem CID10985310
Molecular FormulaC35H70O7Si3
Molecular Weight687.20 g/mol
Exact Mass686.44
IUPAC Namediethyl (2E,4R,8R,9E)-4,6,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2,10-dimethylundeca-2,9-dienedioate
SMILESCCOC(=O)/C(C)=C/[C@@H](CC(C[C@H](/C=C(\C)C(=O)OCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H70O7Si3/c1-20-38-31(36)26(3)22-28(40-43(14,15)33(5,6)7)24-30(42-45(18,19)35(11,12)13)25-29(23-27(4)32(37)39-21-2)41-44(16,17)34(8,9)10/h22-23,28-30H,20-21,24-25H2,1-19H3/b26-22+,27-23+/t28-,29-/m0/s1
InChIKeyPFPIQFWHBLXLDU-WFVQRVIESA-N
XLogP9.96
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.20
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]acetate
CID 9823928
ethyl (2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]acetate
CID 10983057
Ethyl (E)-2-((3S,5R)-3,5-bis((tert-butyldimethylsilyl)oxy)-2-methylenecyclohexylidene)acetate
CID 11080703
(3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-8-[tert-butyl(dimethyl)silyl]oxy-24-methyl-14,16-bis(triethylsilyloxy)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 10974685
[(2E,3S,5S)-3-acetyloxy-10-methyl-6-methylidene-2-(2-oxoethylidene)-5-triethylsilyloxyundec-9-en-7-ynyl] acetate
CID 25208644
2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-3-prop-2-enyl-2H-furan-5-one
CID 44817643
ethyl (E,7R,8S)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enoate
CID 101549967
methyl (Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylnon-2-enoate
CID 134846818
diethyl (2Z,9Z)-6-[tert-butyl(dimethyl)silyl]oxyundeca-2,9-dienedioate
CID 135073113
(3E,7S,10E,14S)-7,14-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,8-dioxacyclotetradeca-3,10-diene-2,9-dione
CID 138976732
(3Z,6S,8S,9E,11E)-8-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3,10-dimethyl-1-oxacyclotrideca-3,9,11-trien-2-one
CID 166441855
methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]acetate
CID 101659341

Frequently Asked Questions

What is the IUPAC name of diethyl (2E,4R,8R,9E)-4,6,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2,10-dimethylundeca-2,9-dienedioate?
The IUPAC name of diethyl (2E,4R,8R,9E)-4,6,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2,10-dimethylundeca-2,9-dienedioate (CID 10985310) is diethyl (2E,4R,8R,9E)-4,6,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2,10-dimethylundeca-2,9-dienedioate.
What is the SMILES notation for diethyl (2E,4R,8R,9E)-4,6,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2,10-dimethylundeca-2,9-dienedioate?
The canonical SMILES for diethyl (2E,4R,8R,9E)-4,6,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2,10-dimethylundeca-2,9-dienedioate is CCOC(=O)/C(C)=C/[C@@H](CC(C[C@H](/C=C(\C)C(=O)OCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of diethyl (2E,4R,8R,9E)-4,6,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2,10-dimethylundeca-2,9-dienedioate?
The InChIKey is PFPIQFWHBLXLDU-WFVQRVIESA-N. The full InChI is InChI=1S/C35H70O7Si3/c1-20-38-31(36)26(3)22-28(40-43(14,15)33(5,6)7)24-30(42-45(18,19)35(11,12)13)25-29(23-27(4)32(37)39-21-2)41-44(16,17)34(8,9)10/h22-23,28-30H,20-21,24-25H2,1-19H3/b26-22+,27-23+/t28-,29-/m0/s1.
What are the key properties of diethyl (2E,4R,8R,9E)-4,6,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2,10-dimethylundeca-2,9-dienedioate?
diethyl (2E,4R,8R,9E)-4,6,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2,10-dimethylundeca-2,9-dienedioate has a molecular weight of 687.20 g/mol, XLogP of 9.96, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2E,4R,8R,9E)-4,6,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2,10-dimethylundeca-2,9-dienedioate is sourced from PubChem (CID 10985310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).