(E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,9-dimethyldec-3-en-5-one

C18H36O3Si — CID 102009682

IUPAC(E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,9-dimethyldec-3-en-5-one
SMILESC/C(=C\[C@H](C)O[Si](C)(C)C(C)(C)C)C(=O)C[C@H](O)CC(C)C
InChIInChI=1S/C18H36O3Si/c1-13(2)10-16(19)12-17(20)14(3)11-15(4)21-22(8,9)18(5,6)7/h11,13,15-16,19H,10,12H2,1-9H3/b14-11+/t15-,16+/m0/s1
InChIKeyWCNGDIXWMMLFIY-QNHDLBPPSA-N
MW328.57 g/mol
LogP4.71
Rot. Bonds8

About (E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,9-dimethyldec-3-en-5-one

(E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,9-dimethyldec-3-en-5-one (PubChem CID 102009682) has the molecular formula C18H36O3Si and a molecular weight of 328.57 g/mol. Its IUPAC name is (E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,9-dimethyldec-3-en-5-one.

Molecular Properties

Compound Name(E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,9-dimethyldec-3-en-5-one
PubChem CID102009682
Molecular FormulaC18H36O3Si
Molecular Weight328.57 g/mol
Exact Mass328.24
IUPAC Name(E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,9-dimethyldec-3-en-5-one
SMILESC/C(=C\[C@H](C)O[Si](C)(C)C(C)(C)C)C(=O)C[C@H](O)CC(C)C
InChIInChI=1S/C18H36O3Si/c1-13(2)10-16(19)12-17(20)14(3)11-15(4)21-22(8,9)18(5,6)7/h11,13,15-16,19H,10,12H2,1-9H3/b14-11+/t15-,16+/m0/s1
InChIKeyWCNGDIXWMMLFIY-QNHDLBPPSA-N
XLogP4.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.57
LogP ≤ 54.71
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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Related Compounds

(E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethylnon-3-en-5-one
CID 102009679
(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-en-2-one
CID 42643391
tert-butyl-dimethyl-[(E,2S)-4-nitropent-3-en-2-yl]oxysilane
CID 102418289
(2R,6R,8R)-1,9-dibromo-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxynonan-4-one
CID 11342188
4-[tert-butyl(dimethyl)silyl]oxyheptane-2,6-dione
CID 123783100
(2R,4R,6E,8R,9R,10E)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8,10-pentamethyldodeca-6,10-dienoic acid
CID 102342235
(E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,8,8-tetramethylnon-2-enoic acid
CID 54671878
methyl (2E,5S,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate
CID 11314713
(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-oxiran-2-yl]pentan-2-ol
CID 132933670
1-[tert-butyl(dimethyl)silyl]oxyethanol
CID 22038232
2-[tert-butyl(dimethyl)silyl]oxy-3-methylpentanoic acid
CID 14412199
(2E,4R,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylocta-2,6-dien-1-ol
CID 11500377

Frequently Asked Questions

What is the IUPAC name of (E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,9-dimethyldec-3-en-5-one?
The IUPAC name of (E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,9-dimethyldec-3-en-5-one (CID 102009682) is (E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,9-dimethyldec-3-en-5-one.
What is the SMILES notation for (E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,9-dimethyldec-3-en-5-one?
The canonical SMILES for (E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,9-dimethyldec-3-en-5-one is C/C(=C\[C@H](C)O[Si](C)(C)C(C)(C)C)C(=O)C[C@H](O)CC(C)C.
What is the InChIKey of (E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,9-dimethyldec-3-en-5-one?
The InChIKey is WCNGDIXWMMLFIY-QNHDLBPPSA-N. The full InChI is InChI=1S/C18H36O3Si/c1-13(2)10-16(19)12-17(20)14(3)11-15(4)21-22(8,9)18(5,6)7/h11,13,15-16,19H,10,12H2,1-9H3/b14-11+/t15-,16+/m0/s1.
What are the key properties of (E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,9-dimethyldec-3-en-5-one?
(E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,9-dimethyldec-3-en-5-one has a molecular weight of 328.57 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,9-dimethyldec-3-en-5-one is sourced from PubChem (CID 102009682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).