(3S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxy-1-trimethylsilylhept-1-yn-3-ol

C22H48O3Si3 — CID 11305351

IUPAC(3S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxy-1-trimethylsilylhept-1-yn-3-ol
SMILESCC[Si](CC)(CC)O[C@H](C[C@H](O)C#C[Si](C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H48O3Si3/c1-13-28(14-2,15-3)25-21(18-20(23)16-17-26(8,9)10)19(4)24-27(11,12)22(5,6)7/h19-21,23H,13-15,18H2,1-12H3/t19-,20+,21+/m0/s1
InChIKeyKZBAVXXSQHRQFH-PWRODBHTSA-N
MW444.88 g/mol
LogP6.42
Rot. Bonds10

About (3S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxy-1-trimethylsilylhept-1-yn-3-ol

(3S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxy-1-trimethylsilylhept-1-yn-3-ol (PubChem CID 11305351) has the molecular formula C22H48O3Si3 and a molecular weight of 444.88 g/mol. Its IUPAC name is (3S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxy-1-trimethylsilylhept-1-yn-3-ol.

Molecular Properties

Compound Name(3S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxy-1-trimethylsilylhept-1-yn-3-ol
PubChem CID11305351
Molecular FormulaC22H48O3Si3
Molecular Weight444.88 g/mol
Exact Mass444.29
IUPAC Name(3S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxy-1-trimethylsilylhept-1-yn-3-ol
SMILESCC[Si](CC)(CC)O[C@H](C[C@H](O)C#C[Si](C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H48O3Si3/c1-13-28(14-2,15-3)25-21(18-20(23)16-17-26(8,9)10)19(4)24-27(11,12)22(5,6)7/h19-21,23H,13-15,18H2,1-12H3/t19-,20+,21+/m0/s1
InChIKeyKZBAVXXSQHRQFH-PWRODBHTSA-N
XLogP6.42
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.88
LogP ≤ 56.42
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

(2R,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-yn-2-ol
CID 11360351
[(2S,3R,5S)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-yn-3-yl]oxy-triethylsilane
CID 11420371
1-[Tert-butyl(dimethyl)silyl]oxydec-5-yn-4-ol
CID 24787557
4,6-Bis[[tert-butyl(dimethyl)silyl]oxy]hexan-1-ol
CID 86163752
(2R,3R,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxyethyl]-4-methyl-6-trimethylsilylhex-5-yne-1,3-diol
CID 102143529
(5r,6r)-1,6-Di-t-butyldimethylsiloxy-5-hydroxyheptadec-2-yne
CID 129776450
(4S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1,9-diethoxynona-1,8-diyne-4,6-diol
CID 134872461
(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
(2R,5S,10R)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]undec-6-yn-5-ol
CID 135019170
(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-tri(propan-2-yl)silyloxyhex-4-yn-2-ol
CID 135022963

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxy-1-trimethylsilylhept-1-yn-3-ol?
The IUPAC name of (3S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxy-1-trimethylsilylhept-1-yn-3-ol (CID 11305351) is (3S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxy-1-trimethylsilylhept-1-yn-3-ol.
What is the SMILES notation for (3S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxy-1-trimethylsilylhept-1-yn-3-ol?
The canonical SMILES for (3S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxy-1-trimethylsilylhept-1-yn-3-ol is CC[Si](CC)(CC)O[C@H](C[C@H](O)C#C[Si](C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxy-1-trimethylsilylhept-1-yn-3-ol?
The InChIKey is KZBAVXXSQHRQFH-PWRODBHTSA-N. The full InChI is InChI=1S/C22H48O3Si3/c1-13-28(14-2,15-3)25-21(18-20(23)16-17-26(8,9)10)19(4)24-27(11,12)22(5,6)7/h19-21,23H,13-15,18H2,1-12H3/t19-,20+,21+/m0/s1.
What are the key properties of (3S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxy-1-trimethylsilylhept-1-yn-3-ol?
(3S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxy-1-trimethylsilylhept-1-yn-3-ol has a molecular weight of 444.88 g/mol, XLogP of 6.42, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxy-1-trimethylsilylhept-1-yn-3-ol is sourced from PubChem (CID 11305351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).