(3S,4S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,6-tetramethyldec-9-en-5-one

C20H40O3Si — CID 91143448

IUPAC(3S,4S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,6-tetramethyldec-9-en-5-one
SMILESC=CC[C@H](O)C(C)(C)C(=O)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C20H40O3Si/c1-12-13-16(21)20(8,9)18(22)15(4)17(14(2)3)23-24(10,11)19(5,6)7/h12,14-17,21H,1,13H2,2-11H3/t15-,16-,17-/m0/s1
InChIKeySOCFAQDEXNXGJA-ULQDDVLXSA-N
MW356.62 g/mol
LogP5.20
Rot. Bonds9

About (3S,4S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,6-tetramethyldec-9-en-5-one

(3S,4S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,6-tetramethyldec-9-en-5-one (PubChem CID 91143448) has the molecular formula C20H40O3Si and a molecular weight of 356.62 g/mol. Its IUPAC name is (3S,4S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,6-tetramethyldec-9-en-5-one.

Molecular Properties

Compound Name(3S,4S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,6-tetramethyldec-9-en-5-one
PubChem CID91143448
Molecular FormulaC20H40O3Si
Molecular Weight356.62 g/mol
Exact Mass356.27
IUPAC Name(3S,4S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,6-tetramethyldec-9-en-5-one
SMILESC=CC[C@H](O)C(C)(C)C(=O)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C20H40O3Si/c1-12-13-16(21)20(8,9)18(22)15(4)17(14(2)3)23-24(10,11)19(5,6)7/h12,14-17,21H,1,13H2,2-11H3/t15-,16-,17-/m0/s1
InChIKeySOCFAQDEXNXGJA-ULQDDVLXSA-N
XLogP5.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,6-tetramethyldec-9-en-5-one?
The IUPAC name of (3S,4S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,6-tetramethyldec-9-en-5-one (CID 91143448) is (3S,4S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,6-tetramethyldec-9-en-5-one.
What is the SMILES notation for (3S,4S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,6-tetramethyldec-9-en-5-one?
The canonical SMILES for (3S,4S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,6-tetramethyldec-9-en-5-one is C=CC[C@H](O)C(C)(C)C(=O)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C.
What is the InChIKey of (3S,4S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,6-tetramethyldec-9-en-5-one?
The InChIKey is SOCFAQDEXNXGJA-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H40O3Si/c1-12-13-16(21)20(8,9)18(22)15(4)17(14(2)3)23-24(10,11)19(5,6)7/h12,14-17,21H,1,13H2,2-11H3/t15-,16-,17-/m0/s1.
What are the key properties of (3S,4S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,6-tetramethyldec-9-en-5-one?
(3S,4S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,6-tetramethyldec-9-en-5-one has a molecular weight of 356.62 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,6-tetramethyldec-9-en-5-one is sourced from PubChem (CID 91143448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).