(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-tri(propan-2-yl)silyloxyhex-4-yn-2-ol

C22H46O3Si2 — CID 135022963

IUPAC(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-tri(propan-2-yl)silyloxyhex-4-yn-2-ol
SMILESCC#C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C22H46O3Si2/c1-13-14-20(15-24-26(11,12)22(8,9)10)21(23)16-25-27(17(2)3,18(4)5)19(6)7/h17-21,23H,15-16H2,1-12H3/t20-,21-/m0/s1
InChIKeyXKQYGNICEGKCNQ-SFTDATJTSA-N
MW414.78 g/mol
LogP6.20
Rot. Bonds10

About (2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-tri(propan-2-yl)silyloxyhex-4-yn-2-ol

(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-tri(propan-2-yl)silyloxyhex-4-yn-2-ol (PubChem CID 135022963) has the molecular formula C22H46O3Si2 and a molecular weight of 414.78 g/mol. Its IUPAC name is (2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-tri(propan-2-yl)silyloxyhex-4-yn-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-tri(propan-2-yl)silyloxyhex-4-yn-2-ol
PubChem CID135022963
Molecular FormulaC22H46O3Si2
Molecular Weight414.78 g/mol
Exact Mass414.30
IUPAC Name(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-tri(propan-2-yl)silyloxyhex-4-yn-2-ol
SMILESCC#C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C22H46O3Si2/c1-13-14-20(15-24-26(11,12)22(8,9)10)21(23)16-25-27(17(2)3,18(4)5)19(6)7/h17-21,23H,15-16H2,1-12H3/t20-,21-/m0/s1
InChIKeyXKQYGNICEGKCNQ-SFTDATJTSA-N
XLogP6.20
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.78
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(3S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxy-1-trimethylsilylhept-1-yn-3-ol
CID 11305351
(2R,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-yn-2-ol
CID 11360351
(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-tri(propan-2-yl)silylhex-5-yn-3-ol
CID 11618217
(2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-tri(propan-2-yl)silylhex-5-yn-3-ol
CID 11639893
(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-4-yn-2-ol
CID 24881691
5-Tri(propan-2-yl)silyl-2-tri(propan-2-yl)silylperoxypent-4-yne-1,3-diol
CID 134928395
(3R,4S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilylhex-1-yn-3-ol
CID 134930779
(3S,4S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilylhex-1-yn-3-ol
CID 134930780
CID 134931502
CID 134931502
(2S,3S)-2-methyl-3-tri(propan-2-yl)silyloxyhex-4-yn-1-ol
CID 135017386
2-Prop-1-ynyl-4-tri(propan-2-yl)silyloxybutane-1,3-diol
CID 135022907
(2S,3R)-3-[tri(propan-2-yl)silyloxymethyl]hex-4-yne-1,2-diol
CID 135042085

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-tri(propan-2-yl)silyloxyhex-4-yn-2-ol?
The IUPAC name of (2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-tri(propan-2-yl)silyloxyhex-4-yn-2-ol (CID 135022963) is (2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-tri(propan-2-yl)silyloxyhex-4-yn-2-ol.
What is the SMILES notation for (2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-tri(propan-2-yl)silyloxyhex-4-yn-2-ol?
The canonical SMILES for (2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-tri(propan-2-yl)silyloxyhex-4-yn-2-ol is CC#C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-tri(propan-2-yl)silyloxyhex-4-yn-2-ol?
The InChIKey is XKQYGNICEGKCNQ-SFTDATJTSA-N. The full InChI is InChI=1S/C22H46O3Si2/c1-13-14-20(15-24-26(11,12)22(8,9)10)21(23)16-25-27(17(2)3,18(4)5)19(6)7/h17-21,23H,15-16H2,1-12H3/t20-,21-/m0/s1.
What are the key properties of (2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-tri(propan-2-yl)silyloxyhex-4-yn-2-ol?
(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-tri(propan-2-yl)silyloxyhex-4-yn-2-ol has a molecular weight of 414.78 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-tri(propan-2-yl)silyloxyhex-4-yn-2-ol is sourced from PubChem (CID 135022963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).