(2R)-1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-ol

C22H42O3Si — CID 16726244

IUPAC(2R)-1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-ol
SMILESCC(C)CC#C[C@H](O)C[C@@H]1CC[C@H](C)[C@@H](CCO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C22H42O3Si/c1-17(2)10-9-11-19(23)16-20-13-12-18(3)21(25-20)14-15-24-26(7,8)22(4,5)6/h17-21,23H,10,12-16H2,1-8H3/t18-,19-,20-,21+/m0/s1
InChIKeyCHNGGTUBEORMLX-XSDIEEQYSA-N
MW382.66 g/mol
LogP5.38
Rot. Bonds7

About (2R)-1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-ol

(2R)-1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-ol (PubChem CID 16726244) has the molecular formula C22H42O3Si and a molecular weight of 382.66 g/mol. Its IUPAC name is (2R)-1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-ol.

Molecular Properties

Compound Name(2R)-1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-ol
PubChem CID16726244
Molecular FormulaC22H42O3Si
Molecular Weight382.66 g/mol
Exact Mass382.29
IUPAC Name(2R)-1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-ol
SMILESCC(C)CC#C[C@H](O)C[C@@H]1CC[C@H](C)[C@@H](CCO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C22H42O3Si/c1-17(2)10-9-11-19(23)16-20-13-12-18(3)21(25-20)14-15-24-26(7,8)22(4,5)6/h17-21,23H,10,12-16H2,1-8H3/t18-,19-,20-,21+/m0/s1
InChIKeyCHNGGTUBEORMLX-XSDIEEQYSA-N
XLogP5.38
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.66
LogP ≤ 55.38
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

2-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]ethanol
CID 11292059
(1R)-1-[(2R,4R,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyloxolan-2-yl]prop-2-en-1-ol
CID 11449451
[(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxolan-2-yl]methanol
CID 11459641
tert-butyl-dimethyl-[2-[(2R,3S)-3-methyl-6-methylideneoxan-2-yl]ethoxy]silane
CID 10564008
1-[(2R,3S,6S)-6-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]propan-2-one
CID 177390551
2-[(2S,3S,6R)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]ethyl benzoate
CID 11166757
tert-butyl-[2-[(2R,3R,6S)-3-(2-methoxyethoxymethoxy)-6-prop-2-enyloxan-2-yl]ethoxy]-dimethylsilane
CID 46894694
5-[tert-butyl(dimethyl)silyl]oxypent-3-yn-2-ol
CID 59595119
[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclohexyl]methanol
CID 140982899
tert-butyl-[2-[(2R,3S,6S)-3-methyl-6-[[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]methyl]oxan-2-yl]ethoxy]-diphenylsilane
CID 25258627
2-[(2R,3R,5S,6S)-6-[(2R)-but-3-en-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]ethoxy-tert-butyl-dimethylsilane
CID 101451500
(3S)-5-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylpent-1-yn-3-ol
CID 15363416

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-ol?
The IUPAC name of (2R)-1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-ol (CID 16726244) is (2R)-1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-ol.
What is the SMILES notation for (2R)-1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-ol?
The canonical SMILES for (2R)-1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-ol is CC(C)CC#C[C@H](O)C[C@@H]1CC[C@H](C)[C@@H](CCO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (2R)-1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-ol?
The InChIKey is CHNGGTUBEORMLX-XSDIEEQYSA-N. The full InChI is InChI=1S/C22H42O3Si/c1-17(2)10-9-11-19(23)16-20-13-12-18(3)21(25-20)14-15-24-26(7,8)22(4,5)6/h17-21,23H,10,12-16H2,1-8H3/t18-,19-,20-,21+/m0/s1.
What are the key properties of (2R)-1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-ol?
(2R)-1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-ol has a molecular weight of 382.66 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-ol is sourced from PubChem (CID 16726244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).