(3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methyldodecan-5-one

C19H40O3Si — CID 11325396

IUPAC(3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methyldodecan-5-one
SMILESCCCCC[C@H](O)CC(=O)[C@H](C)[C@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H40O3Si/c1-9-11-12-13-16(20)14-17(21)15(3)18(10-2)22-23(7,8)19(4,5)6/h15-16,18,20H,9-14H2,1-8H3/t15-,16-,18-/m0/s1
InChIKeyMHJCJQQLFCIGQF-BQFCYCMXSA-N
MW344.61 g/mol
LogP5.32
Rot. Bonds11

About (3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methyldodecan-5-one

(3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methyldodecan-5-one (PubChem CID 11325396) has the molecular formula C19H40O3Si and a molecular weight of 344.61 g/mol. Its IUPAC name is (3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methyldodecan-5-one.

Molecular Properties

Compound Name(3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methyldodecan-5-one
PubChem CID11325396
Molecular FormulaC19H40O3Si
Molecular Weight344.61 g/mol
Exact Mass344.27
IUPAC Name(3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methyldodecan-5-one
SMILESCCCCC[C@H](O)CC(=O)[C@H](C)[C@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H40O3Si/c1-9-11-12-13-16(20)14-17(21)15(3)18(10-2)22-23(7,8)19(4,5)6/h15-16,18,20H,9-14H2,1-8H3/t15-,16-,18-/m0/s1
InChIKeyMHJCJQQLFCIGQF-BQFCYCMXSA-N
XLogP5.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.61
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methyldodecan-5-one?
The IUPAC name of (3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methyldodecan-5-one (CID 11325396) is (3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methyldodecan-5-one.
What is the SMILES notation for (3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methyldodecan-5-one?
The canonical SMILES for (3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methyldodecan-5-one is CCCCC[C@H](O)CC(=O)[C@H](C)[C@H](CC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methyldodecan-5-one?
The InChIKey is MHJCJQQLFCIGQF-BQFCYCMXSA-N. The full InChI is InChI=1S/C19H40O3Si/c1-9-11-12-13-16(20)14-17(21)15(3)18(10-2)22-23(7,8)19(4,5)6/h15-16,18,20H,9-14H2,1-8H3/t15-,16-,18-/m0/s1.
What are the key properties of (3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methyldodecan-5-one?
(3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methyldodecan-5-one has a molecular weight of 344.61 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methyldodecan-5-one is sourced from PubChem (CID 11325396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).