[(2R,4R)-3,4-dihydroxy-1-tri(propan-2-yl)silyloxyhex-5-yn-2-yl] benzoate

C22H34O5Si — CID 58510408

IUPAC[(2R,4R)-3,4-dihydroxy-1-tri(propan-2-yl)silyloxyhex-5-yn-2-yl] benzoate
SMILESC#C[C@@H](O)C(O)[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C22H34O5Si/c1-8-19(23)21(24)20(27-22(25)18-12-10-9-11-13-18)14-26-28(15(2)3,16(4)5)17(6)7/h1,9-13,15-17,19-21,23-24H,14H2,2-7H3/t19-,20-,21?/m1/s1
InChIKeyBWSXHHPINXBSCI-OSBQEZSISA-N
MW406.60 g/mol
LogP3.76
Rot. Bonds10

About [(2R,4R)-3,4-dihydroxy-1-tri(propan-2-yl)silyloxyhex-5-yn-2-yl] benzoate

[(2R,4R)-3,4-dihydroxy-1-tri(propan-2-yl)silyloxyhex-5-yn-2-yl] benzoate (PubChem CID 58510408) has the molecular formula C22H34O5Si and a molecular weight of 406.60 g/mol. Its IUPAC name is [(2R,4R)-3,4-dihydroxy-1-tri(propan-2-yl)silyloxyhex-5-yn-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,4R)-3,4-dihydroxy-1-tri(propan-2-yl)silyloxyhex-5-yn-2-yl] benzoate
PubChem CID58510408
Molecular FormulaC22H34O5Si
Molecular Weight406.60 g/mol
Exact Mass406.22
IUPAC Name[(2R,4R)-3,4-dihydroxy-1-tri(propan-2-yl)silyloxyhex-5-yn-2-yl] benzoate
SMILESC#C[C@@H](O)C(O)[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C22H34O5Si/c1-8-19(23)21(24)20(27-22(25)18-12-10-9-11-13-18)14-26-28(15(2)3,16(4)5)17(6)7/h1,9-13,15-17,19-21,23-24H,14H2,2-7H3/t19-,20-,21?/m1/s1
InChIKeyBWSXHHPINXBSCI-OSBQEZSISA-N
XLogP3.76
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.60
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[(2R,3S,4R,5R)-4-hydroxy-3-methyl-5-propanoyloxy-1-tri(propan-2-yl)silyloxyhexan-2-yl] benzoate
CID 101178494
[(2R,3S)-3-[(2R,3S)-3-methyloxiran-2-yl]-1-tri(propan-2-yl)silyloxybutan-2-yl] benzoate
CID 101178489
[(2S)-but-3-yn-2-yl] benzoate
CID 11701125
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate
CID 162881363
[(3S,4S)-4-hydroxyhexan-3-yl] benzoate
CID 101228669
(3-benzoyloxy-2-propylhexyl) benzoate
CID 23125834
(2-hydroxy-2-propan-2-yloxyethyl) benzoate
CID 162371835
4,4-dimethoxybutan-2-yl benzoate
CID 10657559
(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
CID 126566908
[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-yn-2-yl] benzoate
CID 11152252
[(2R,3R,4S,5R)-2,4,5-tribenzoyloxy-6-ethoxy-3-hydroxy-6-oxohexyl] benzoate
CID 54433659

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-3,4-dihydroxy-1-tri(propan-2-yl)silyloxyhex-5-yn-2-yl] benzoate?
The IUPAC name of [(2R,4R)-3,4-dihydroxy-1-tri(propan-2-yl)silyloxyhex-5-yn-2-yl] benzoate (CID 58510408) is [(2R,4R)-3,4-dihydroxy-1-tri(propan-2-yl)silyloxyhex-5-yn-2-yl] benzoate.
What is the SMILES notation for [(2R,4R)-3,4-dihydroxy-1-tri(propan-2-yl)silyloxyhex-5-yn-2-yl] benzoate?
The canonical SMILES for [(2R,4R)-3,4-dihydroxy-1-tri(propan-2-yl)silyloxyhex-5-yn-2-yl] benzoate is C#C[C@@H](O)C(O)[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)OC(=O)c1ccccc1.
What is the InChIKey of [(2R,4R)-3,4-dihydroxy-1-tri(propan-2-yl)silyloxyhex-5-yn-2-yl] benzoate?
The InChIKey is BWSXHHPINXBSCI-OSBQEZSISA-N. The full InChI is InChI=1S/C22H34O5Si/c1-8-19(23)21(24)20(27-22(25)18-12-10-9-11-13-18)14-26-28(15(2)3,16(4)5)17(6)7/h1,9-13,15-17,19-21,23-24H,14H2,2-7H3/t19-,20-,21?/m1/s1.
What are the key properties of [(2R,4R)-3,4-dihydroxy-1-tri(propan-2-yl)silyloxyhex-5-yn-2-yl] benzoate?
[(2R,4R)-3,4-dihydroxy-1-tri(propan-2-yl)silyloxyhex-5-yn-2-yl] benzoate has a molecular weight of 406.60 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-3,4-dihydroxy-1-tri(propan-2-yl)silyloxyhex-5-yn-2-yl] benzoate is sourced from PubChem (CID 58510408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).