tert-butyl (3S)-3-[(4R)-2,2-dimethyl-4-[2-tri(propan-2-yl)silylethynyl]-1,3-dioxolan-4-yl]-3-hydroxypropanoate

C23H42O5Si — CID 132573157

IUPACtert-butyl (3S)-3-[(4R)-2,2-dimethyl-4-[2-tri(propan-2-yl)silylethynyl]-1,3-dioxolan-4-yl]-3-hydroxypropanoate
SMILESCC(C)[Si](C#C[C@]1([C@@H](O)CC(=O)OC(C)(C)C)COC(C)(C)O1)(C(C)C)C(C)C
InChIInChI=1S/C23H42O5Si/c1-16(2)29(17(3)4,18(5)6)13-12-23(15-26-22(10,11)28-23)19(24)14-20(25)27-21(7,8)9/h16-19,24H,14-15H2,1-11H3/t19-,23+/m0/s1
InChIKeyBXCLHTINNDHQGK-WMZHIEFXSA-N
MW426.67 g/mol
LogP4.82
Rot. Bonds6

About tert-butyl (3S)-3-[(4R)-2,2-dimethyl-4-[2-tri(propan-2-yl)silylethynyl]-1,3-dioxolan-4-yl]-3-hydroxypropanoate

tert-butyl (3S)-3-[(4R)-2,2-dimethyl-4-[2-tri(propan-2-yl)silylethynyl]-1,3-dioxolan-4-yl]-3-hydroxypropanoate (PubChem CID 132573157) has the molecular formula C23H42O5Si and a molecular weight of 426.67 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(4R)-2,2-dimethyl-4-[2-tri(propan-2-yl)silylethynyl]-1,3-dioxolan-4-yl]-3-hydroxypropanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(4R)-2,2-dimethyl-4-[2-tri(propan-2-yl)silylethynyl]-1,3-dioxolan-4-yl]-3-hydroxypropanoate
PubChem CID132573157
Molecular FormulaC23H42O5Si
Molecular Weight426.67 g/mol
Exact Mass426.28
IUPAC Nametert-butyl (3S)-3-[(4R)-2,2-dimethyl-4-[2-tri(propan-2-yl)silylethynyl]-1,3-dioxolan-4-yl]-3-hydroxypropanoate
SMILESCC(C)[Si](C#C[C@]1([C@@H](O)CC(=O)OC(C)(C)C)COC(C)(C)O1)(C(C)C)C(C)C
InChIInChI=1S/C23H42O5Si/c1-16(2)29(17(3)4,18(5)6)13-12-23(15-26-22(10,11)28-23)19(24)14-20(25)27-21(7,8)9/h16-19,24H,14-15H2,1-11H3/t19-,23+/m0/s1
InChIKeyBXCLHTINNDHQGK-WMZHIEFXSA-N
XLogP4.82
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.67
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 tert-butyl (3S)-3-[(4R)-2,2-dimethyl-4-[2-tri(propan-2-yl)silylethynyl]-1,3-dioxolan-4-yl]-3-hydroxypropanoate?
The IUPAC name of tert-butyl (3S)-3-[(4R)-2,2-dimethyl-4-[2-tri(propan-2-yl)silylethynyl]-1,3-dioxolan-4-yl]-3-hydroxypropanoate (CID 132573157) is tert-butyl (3S)-3-[(4R)-2,2-dimethyl-4-[2-tri(propan-2-yl)silylethynyl]-1,3-dioxolan-4-yl]-3-hydroxypropanoate.
What is the SMILES notation for tert-butyl (3S)-3-[(4R)-2,2-dimethyl-4-[2-tri(propan-2-yl)silylethynyl]-1,3-dioxolan-4-yl]-3-hydroxypropanoate?
The canonical SMILES for tert-butyl (3S)-3-[(4R)-2,2-dimethyl-4-[2-tri(propan-2-yl)silylethynyl]-1,3-dioxolan-4-yl]-3-hydroxypropanoate is CC(C)[Si](C#C[C@]1([C@@H](O)CC(=O)OC(C)(C)C)COC(C)(C)O1)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl (3S)-3-[(4R)-2,2-dimethyl-4-[2-tri(propan-2-yl)silylethynyl]-1,3-dioxolan-4-yl]-3-hydroxypropanoate?
The InChIKey is BXCLHTINNDHQGK-WMZHIEFXSA-N. The full InChI is InChI=1S/C23H42O5Si/c1-16(2)29(17(3)4,18(5)6)13-12-23(15-26-22(10,11)28-23)19(24)14-20(25)27-21(7,8)9/h16-19,24H,14-15H2,1-11H3/t19-,23+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(4R)-2,2-dimethyl-4-[2-tri(propan-2-yl)silylethynyl]-1,3-dioxolan-4-yl]-3-hydroxypropanoate?
tert-butyl (3S)-3-[(4R)-2,2-dimethyl-4-[2-tri(propan-2-yl)silylethynyl]-1,3-dioxolan-4-yl]-3-hydroxypropanoate has a molecular weight of 426.67 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(4R)-2,2-dimethyl-4-[2-tri(propan-2-yl)silylethynyl]-1,3-dioxolan-4-yl]-3-hydroxypropanoate is sourced from PubChem (CID 132573157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).