(1R)-1-[(2S,3R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl]-3-trimethylsilylprop-2-yn-1-ol

C21H40O4Si2 — CID 122393365

IUPAC(1R)-1-[(2S,3R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl]-3-trimethylsilylprop-2-yn-1-ol
SMILESCC(C)O[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)C=C[C@@H]1[C@@H](O)C#C[Si](C)(C)C
InChIInChI=1S/C21H40O4Si2/c1-16(2)24-20-18(19(22)13-14-26(6,7)8)12-11-17(25-20)15-23-27(9,10)21(3,4)5/h11-12,16-20,22H,15H2,1-10H3/t17-,18+,19-,20-/m0/s1
InChIKeyAGCXHVDJVRRNCQ-YRPNKDGESA-N
MW412.72 g/mol
LogP4.57
Rot. Bonds6

About (1R)-1-[(2S,3R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl]-3-trimethylsilylprop-2-yn-1-ol

(1R)-1-[(2S,3R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl]-3-trimethylsilylprop-2-yn-1-ol (PubChem CID 122393365) has the molecular formula C21H40O4Si2 and a molecular weight of 412.72 g/mol. Its IUPAC name is (1R)-1-[(2S,3R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl]-3-trimethylsilylprop-2-yn-1-ol.

Molecular Properties

Compound Name(1R)-1-[(2S,3R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl]-3-trimethylsilylprop-2-yn-1-ol
PubChem CID122393365
Molecular FormulaC21H40O4Si2
Molecular Weight412.72 g/mol
Exact Mass412.25
IUPAC Name(1R)-1-[(2S,3R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl]-3-trimethylsilylprop-2-yn-1-ol
SMILESCC(C)O[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)C=C[C@@H]1[C@@H](O)C#C[Si](C)(C)C
InChIInChI=1S/C21H40O4Si2/c1-16(2)24-20-18(19(22)13-14-26(6,7)8)12-11-17(25-20)15-23-27(9,10)21(3,4)5/h11-12,16-20,22H,15H2,1-10H3/t17-,18+,19-,20-/m0/s1
InChIKeyAGCXHVDJVRRNCQ-YRPNKDGESA-N
XLogP4.57
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.72
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2S,3R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl]-3-trimethylsilylprop-2-yn-1-ol?
The IUPAC name of (1R)-1-[(2S,3R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl]-3-trimethylsilylprop-2-yn-1-ol (CID 122393365) is (1R)-1-[(2S,3R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl]-3-trimethylsilylprop-2-yn-1-ol.
What is the SMILES notation for (1R)-1-[(2S,3R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl]-3-trimethylsilylprop-2-yn-1-ol?
The canonical SMILES for (1R)-1-[(2S,3R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl]-3-trimethylsilylprop-2-yn-1-ol is CC(C)O[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)C=C[C@@H]1[C@@H](O)C#C[Si](C)(C)C.
What is the InChIKey of (1R)-1-[(2S,3R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl]-3-trimethylsilylprop-2-yn-1-ol?
The InChIKey is AGCXHVDJVRRNCQ-YRPNKDGESA-N. The full InChI is InChI=1S/C21H40O4Si2/c1-16(2)24-20-18(19(22)13-14-26(6,7)8)12-11-17(25-20)15-23-27(9,10)21(3,4)5/h11-12,16-20,22H,15H2,1-10H3/t17-,18+,19-,20-/m0/s1.
What are the key properties of (1R)-1-[(2S,3R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl]-3-trimethylsilylprop-2-yn-1-ol?
(1R)-1-[(2S,3R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl]-3-trimethylsilylprop-2-yn-1-ol has a molecular weight of 412.72 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2S,3R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl]-3-trimethylsilylprop-2-yn-1-ol is sourced from PubChem (CID 122393365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).