[(4R,5S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethylnon-2-ynyl] acetate

C19H36O4Si — CID 10546209

IUPAC[(4R,5S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethylnon-2-ynyl] acetate
SMILESCC(=O)OCC#C[C@@H](C)[C@@H](O)CC[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O4Si/c1-15(14-23-24(7,8)19(4,5)6)11-12-18(21)16(2)10-9-13-22-17(3)20/h15-16,18,21H,11-14H2,1-8H3/t15-,16+,18-/m0/s1
InChIKeyJCTWHVVHLWWMQW-JZXOWHBKSA-N
MW356.58 g/mol
LogP3.99
Rot. Bonds8

About [(4R,5S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethylnon-2-ynyl] acetate

[(4R,5S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethylnon-2-ynyl] acetate (PubChem CID 10546209) has the molecular formula C19H36O4Si and a molecular weight of 356.58 g/mol. Its IUPAC name is [(4R,5S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethylnon-2-ynyl] acetate.

Molecular Properties

Compound Name[(4R,5S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethylnon-2-ynyl] acetate
PubChem CID10546209
Molecular FormulaC19H36O4Si
Molecular Weight356.58 g/mol
Exact Mass356.24
IUPAC Name[(4R,5S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethylnon-2-ynyl] acetate
SMILESCC(=O)OCC#C[C@@H](C)[C@@H](O)CC[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O4Si/c1-15(14-23-24(7,8)19(4,5)6)11-12-18(21)16(2)10-9-13-22-17(3)20/h15-16,18,21H,11-14H2,1-8H3/t15-,16+,18-/m0/s1
InChIKeyJCTWHVVHLWWMQW-JZXOWHBKSA-N
XLogP3.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.58
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate
CID 11737070
[(1R,2S)-2-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]cyclobutyl]methyl acetate
CID 101143952
5-[tert-butyl(dimethyl)silyl]oxypent-3-yn-2-ol
CID 59595119
5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-1-ol
CID 14758907
methyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutanoate
CID 11817464
(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutan-2-one
CID 11672982
1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-ol
CID 14336173
methyl (2R,3R)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutanoate
CID 134934318
1-[tert-butyl(dimethyl)silyl]oxypropan-2-ol
CID 13175134
tert-butyl-[(2S,4R)-2,4-dimethylhept-5-ynoxy]-dimethylsilane
CID 164887760
methyl (2S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-5-trimethylsilylpent-4-ynoate
CID 11199155
[(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxyhex-2-ynyl] acetate
CID 11168444

Frequently Asked Questions

What is the IUPAC name of [(4R,5S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethylnon-2-ynyl] acetate?
The IUPAC name of [(4R,5S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethylnon-2-ynyl] acetate (CID 10546209) is [(4R,5S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethylnon-2-ynyl] acetate.
What is the SMILES notation for [(4R,5S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethylnon-2-ynyl] acetate?
The canonical SMILES for [(4R,5S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethylnon-2-ynyl] acetate is CC(=O)OCC#C[C@@H](C)[C@@H](O)CC[C@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(4R,5S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethylnon-2-ynyl] acetate?
The InChIKey is JCTWHVVHLWWMQW-JZXOWHBKSA-N. The full InChI is InChI=1S/C19H36O4Si/c1-15(14-23-24(7,8)19(4,5)6)11-12-18(21)16(2)10-9-13-22-17(3)20/h15-16,18,21H,11-14H2,1-8H3/t15-,16+,18-/m0/s1.
What are the key properties of [(4R,5S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethylnon-2-ynyl] acetate?
[(4R,5S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethylnon-2-ynyl] acetate has a molecular weight of 356.58 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethylnon-2-ynyl] acetate is sourced from PubChem (CID 10546209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).