(2E,4R,6E,8S,9S,10E)-4,8,9,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,10-trien-5-one

C36H74O5Si4 — CID 10372552

IUPAC(2E,4R,6E,8S,9S,10E)-4,8,9,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,10-trien-5-one
SMILESC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H74O5Si4/c1-22-24-30(39-43(16,17)34(5,6)7)29(37)26-27-32(41-45(20,21)36(11,12)13)31(40-44(18,19)35(8,9)10)25-23-28-38-42(14,15)33(2,3)4/h22-27,30-32H,28H2,1-21H3/b24-22+,25-23+,27-26+/t30-,31+,32+/m1/s1
InChIKeyXDLDBLSYCRVMCI-KNEPFUBNSA-N
MW699.33 g/mol
LogP11.44
Rot. Bonds15

About (2E,4R,6E,8S,9S,10E)-4,8,9,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,10-trien-5-one

(2E,4R,6E,8S,9S,10E)-4,8,9,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,10-trien-5-one (PubChem CID 10372552) has the molecular formula C36H74O5Si4 and a molecular weight of 699.33 g/mol. Its IUPAC name is (2E,4R,6E,8S,9S,10E)-4,8,9,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,10-trien-5-one.

Molecular Properties

Compound Name(2E,4R,6E,8S,9S,10E)-4,8,9,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,10-trien-5-one
PubChem CID10372552
Molecular FormulaC36H74O5Si4
Molecular Weight699.33 g/mol
Exact Mass698.46
IUPAC Name(2E,4R,6E,8S,9S,10E)-4,8,9,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,10-trien-5-one
SMILESC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H74O5Si4/c1-22-24-30(39-43(16,17)34(5,6)7)29(37)26-27-32(41-45(20,21)36(11,12)13)31(40-44(18,19)35(8,9)10)25-23-28-38-42(14,15)33(2,3)4/h22-27,30-32H,28H2,1-21H3/b24-22+,25-23+,27-26+/t30-,31+,32+/m1/s1
InChIKeyXDLDBLSYCRVMCI-KNEPFUBNSA-N
XLogP11.44
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.33
LogP ≤ 511.44
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'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4R,6E,8S,9S,10E)-4,8,9,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,10-trien-5-one?
The IUPAC name of (2E,4R,6E,8S,9S,10E)-4,8,9,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,10-trien-5-one (CID 10372552) is (2E,4R,6E,8S,9S,10E)-4,8,9,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,10-trien-5-one.
What is the SMILES notation for (2E,4R,6E,8S,9S,10E)-4,8,9,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,10-trien-5-one?
The canonical SMILES for (2E,4R,6E,8S,9S,10E)-4,8,9,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,10-trien-5-one is C/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2E,4R,6E,8S,9S,10E)-4,8,9,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,10-trien-5-one?
The InChIKey is XDLDBLSYCRVMCI-KNEPFUBNSA-N. The full InChI is InChI=1S/C36H74O5Si4/c1-22-24-30(39-43(16,17)34(5,6)7)29(37)26-27-32(41-45(20,21)36(11,12)13)31(40-44(18,19)35(8,9)10)25-23-28-38-42(14,15)33(2,3)4/h22-27,30-32H,28H2,1-21H3/b24-22+,25-23+,27-26+/t30-,31+,32+/m1/s1.
What are the key properties of (2E,4R,6E,8S,9S,10E)-4,8,9,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,10-trien-5-one?
(2E,4R,6E,8S,9S,10E)-4,8,9,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,10-trien-5-one has a molecular weight of 699.33 g/mol, XLogP of 11.44, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4R,6E,8S,9S,10E)-4,8,9,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,10-trien-5-one is sourced from PubChem (CID 10372552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).