(3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-tri(propan-2-yl)silylhex-5-yn-3-ol

C22H46O2Si2 — CID 11567489

IUPAC(3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-tri(propan-2-yl)silylhex-5-yn-3-ol
SMILESCC(C)[Si](C#C[C@@H](C)[C@@H](O)CCO[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C22H46O2Si2/c1-17(2)26(18(3)4,19(5)6)16-14-20(7)21(23)13-15-24-25(11,12)22(8,9)10/h17-21,23H,13,15H2,1-12H3/t20-,21+/m1/s1
InChIKeyYKPOCYJJPSPQIV-RTWAWAEBSA-N
MW398.78 g/mol
LogP6.62
Rot. Bonds8

About (3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-tri(propan-2-yl)silylhex-5-yn-3-ol

(3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-tri(propan-2-yl)silylhex-5-yn-3-ol (PubChem CID 11567489) has the molecular formula C22H46O2Si2 and a molecular weight of 398.78 g/mol. Its IUPAC name is (3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-tri(propan-2-yl)silylhex-5-yn-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-tri(propan-2-yl)silylhex-5-yn-3-ol
PubChem CID11567489
Molecular FormulaC22H46O2Si2
Molecular Weight398.78 g/mol
Exact Mass398.30
IUPAC Name(3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-tri(propan-2-yl)silylhex-5-yn-3-ol
SMILESCC(C)[Si](C#C[C@@H](C)[C@@H](O)CCO[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C22H46O2Si2/c1-17(2)26(18(3)4,19(5)6)16-14-20(7)21(23)13-15-24-25(11,12)22(8,9)10/h17-21,23H,13,15H2,1-12H3/t20-,21+/m1/s1
InChIKeyYKPOCYJJPSPQIV-RTWAWAEBSA-N
XLogP6.62
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.78
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-tri(propan-2-yl)silylhex-5-yn-3-ol?
The IUPAC name of (3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-tri(propan-2-yl)silylhex-5-yn-3-ol (CID 11567489) is (3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-tri(propan-2-yl)silylhex-5-yn-3-ol.
What is the SMILES notation for (3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-tri(propan-2-yl)silylhex-5-yn-3-ol?
The canonical SMILES for (3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-tri(propan-2-yl)silylhex-5-yn-3-ol is CC(C)[Si](C#C[C@@H](C)[C@@H](O)CCO[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C.
What is the InChIKey of (3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-tri(propan-2-yl)silylhex-5-yn-3-ol?
The InChIKey is YKPOCYJJPSPQIV-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H46O2Si2/c1-17(2)26(18(3)4,19(5)6)16-14-20(7)21(23)13-15-24-25(11,12)22(8,9)10/h17-21,23H,13,15H2,1-12H3/t20-,21+/m1/s1.
What are the key properties of (3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-tri(propan-2-yl)silylhex-5-yn-3-ol?
(3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-tri(propan-2-yl)silylhex-5-yn-3-ol has a molecular weight of 398.78 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-tri(propan-2-yl)silylhex-5-yn-3-ol is sourced from PubChem (CID 11567489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).