(2R,3R)-3-[[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]methyl]-2-methylpent-4-yn-1-ol

C25H44O3Si2 — CID 71612810

IUPAC(2R,3R)-3-[[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]methyl]-2-methylpent-4-yn-1-ol
SMILESC#C[C@H](Cc1c(O[Si](C)(C)C(C)(C)C)cccc1O[Si](C)(C)C(C)(C)C)[C@@H](C)CO
InChIInChI=1S/C25H44O3Si2/c1-13-20(19(2)18-26)17-21-22(27-29(9,10)24(3,4)5)15-14-16-23(21)28-30(11,12)25(6,7)8/h1,14-16,19-20,26H,17-18H2,2-12H3/t19-,20+/m0/s1
InChIKeyMILKWEKFSRAXNO-VQTJNVASSA-N
MW448.80 g/mol
LogP6.87
Rot. Bonds8

About (2R,3R)-3-[[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]methyl]-2-methylpent-4-yn-1-ol

(2R,3R)-3-[[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]methyl]-2-methylpent-4-yn-1-ol (PubChem CID 71612810) has the molecular formula C25H44O3Si2 and a molecular weight of 448.80 g/mol. Its IUPAC name is (2R,3R)-3-[[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]methyl]-2-methylpent-4-yn-1-ol.

Molecular Properties

Compound Name(2R,3R)-3-[[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]methyl]-2-methylpent-4-yn-1-ol
PubChem CID71612810
Molecular FormulaC25H44O3Si2
Molecular Weight448.80 g/mol
Exact Mass448.28
IUPAC Name(2R,3R)-3-[[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]methyl]-2-methylpent-4-yn-1-ol
SMILESC#C[C@H](Cc1c(O[Si](C)(C)C(C)(C)C)cccc1O[Si](C)(C)C(C)(C)C)[C@@H](C)CO
InChIInChI=1S/C25H44O3Si2/c1-13-20(19(2)18-26)17-21-22(27-29(9,10)24(3,4)5)15-14-16-23(21)28-30(11,12)25(6,7)8/h1,14-16,19-20,26H,17-18H2,2-12H3/t19-,20+/m0/s1
InChIKeyMILKWEKFSRAXNO-VQTJNVASSA-N
XLogP6.87
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.80
LogP ≤ 56.87
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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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]methyl]-2-methylpent-4-yn-1-ol?
The IUPAC name of (2R,3R)-3-[[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]methyl]-2-methylpent-4-yn-1-ol (CID 71612810) is (2R,3R)-3-[[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]methyl]-2-methylpent-4-yn-1-ol.
What is the SMILES notation for (2R,3R)-3-[[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]methyl]-2-methylpent-4-yn-1-ol?
The canonical SMILES for (2R,3R)-3-[[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]methyl]-2-methylpent-4-yn-1-ol is C#C[C@H](Cc1c(O[Si](C)(C)C(C)(C)C)cccc1O[Si](C)(C)C(C)(C)C)[C@@H](C)CO.
What is the InChIKey of (2R,3R)-3-[[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]methyl]-2-methylpent-4-yn-1-ol?
The InChIKey is MILKWEKFSRAXNO-VQTJNVASSA-N. The full InChI is InChI=1S/C25H44O3Si2/c1-13-20(19(2)18-26)17-21-22(27-29(9,10)24(3,4)5)15-14-16-23(21)28-30(11,12)25(6,7)8/h1,14-16,19-20,26H,17-18H2,2-12H3/t19-,20+/m0/s1.
What are the key properties of (2R,3R)-3-[[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]methyl]-2-methylpent-4-yn-1-ol?
(2R,3R)-3-[[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]methyl]-2-methylpent-4-yn-1-ol has a molecular weight of 448.80 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]methyl]-2-methylpent-4-yn-1-ol is sourced from PubChem (CID 71612810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).