(E,2S,4R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,4,8-trimethylundec-6-en-5-one

C20H40O3Si — CID 11494160

IUPAC(E,2S,4R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,4,8-trimethylundec-6-en-5-one
SMILESCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C/C(=O)[C@H](C)C[C@H](C)CO
InChIInChI=1S/C20H40O3Si/c1-10-19(23-24(8,9)20(5,6)7)16(3)11-12-18(22)17(4)13-15(2)14-21/h11-12,15-17,19,21H,10,13-14H2,1-9H3/b12-11+/t15-,16+,17+,19+/m0/s1
InChIKeyDNTDECBKPOHGCL-HTGUDJHRSA-N
MW356.62 g/mol
LogP5.20
Rot. Bonds10

About (E,2S,4R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,4,8-trimethylundec-6-en-5-one

(E,2S,4R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,4,8-trimethylundec-6-en-5-one (PubChem CID 11494160) has the molecular formula C20H40O3Si and a molecular weight of 356.62 g/mol. Its IUPAC name is (E,2S,4R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,4,8-trimethylundec-6-en-5-one.

Molecular Properties

Compound Name(E,2S,4R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,4,8-trimethylundec-6-en-5-one
PubChem CID11494160
Molecular FormulaC20H40O3Si
Molecular Weight356.62 g/mol
Exact Mass356.27
IUPAC Name(E,2S,4R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,4,8-trimethylundec-6-en-5-one
SMILESCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C/C(=O)[C@H](C)C[C@H](C)CO
InChIInChI=1S/C20H40O3Si/c1-10-19(23-24(8,9)20(5,6)7)16(3)11-12-18(22)17(4)13-15(2)14-21/h11-12,15-17,19,21H,10,13-14H2,1-9H3/b12-11+/t15-,16+,17+,19+/m0/s1
InChIKeyDNTDECBKPOHGCL-HTGUDJHRSA-N
XLogP5.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.62
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2S,4R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,4,8-trimethylundec-6-en-5-one?
The IUPAC name of (E,2S,4R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,4,8-trimethylundec-6-en-5-one (CID 11494160) is (E,2S,4R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,4,8-trimethylundec-6-en-5-one.
What is the SMILES notation for (E,2S,4R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,4,8-trimethylundec-6-en-5-one?
The canonical SMILES for (E,2S,4R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,4,8-trimethylundec-6-en-5-one is CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C/C(=O)[C@H](C)C[C@H](C)CO.
What is the InChIKey of (E,2S,4R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,4,8-trimethylundec-6-en-5-one?
The InChIKey is DNTDECBKPOHGCL-HTGUDJHRSA-N. The full InChI is InChI=1S/C20H40O3Si/c1-10-19(23-24(8,9)20(5,6)7)16(3)11-12-18(22)17(4)13-15(2)14-21/h11-12,15-17,19,21H,10,13-14H2,1-9H3/b12-11+/t15-,16+,17+,19+/m0/s1.
What are the key properties of (E,2S,4R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,4,8-trimethylundec-6-en-5-one?
(E,2S,4R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,4,8-trimethylundec-6-en-5-one has a molecular weight of 356.62 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,4R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,4,8-trimethylundec-6-en-5-one is sourced from PubChem (CID 11494160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).