2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid

C14H26O4Si — CID 87472025

IUPAC2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid
SMILESCC(C(=O)O)[C@@H]1[C@H]2O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O4Si/c1-8(13(15)16)11-9(7-10-12(11)17-10)18-19(5,6)14(2,3)4/h8-12H,7H2,1-6H3,(H,15,16)/t8?,9-,10+,11+,12+/m1/s1
InChIKeyZGPABZZZLNBNFG-CACVSDLTSA-N
MW286.44 g/mol
LogP2.88
Rot. Bonds4

About 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid

2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid (PubChem CID 87472025) has the molecular formula C14H26O4Si and a molecular weight of 286.44 g/mol. Its IUPAC name is 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid
PubChem CID87472025
Molecular FormulaC14H26O4Si
Molecular Weight286.44 g/mol
Exact Mass286.16
IUPAC Name2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid
SMILESCC(C(=O)O)[C@@H]1[C@H]2O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O4Si/c1-8(13(15)16)11-9(7-10-12(11)17-10)18-19(5,6)14(2,3)4/h8-12H,7H2,1-6H3,(H,15,16)/t8?,9-,10+,11+,12+/m1/s1
InChIKeyZGPABZZZLNBNFG-CACVSDLTSA-N
XLogP2.88
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid?
The IUPAC name of 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid (CID 87472025) is 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid.
What is the SMILES notation for 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid?
The canonical SMILES for 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid is CC(C(=O)O)[C@@H]1[C@H]2O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid?
The InChIKey is ZGPABZZZLNBNFG-CACVSDLTSA-N. The full InChI is InChI=1S/C14H26O4Si/c1-8(13(15)16)11-9(7-10-12(11)17-10)18-19(5,6)14(2,3)4/h8-12H,7H2,1-6H3,(H,15,16)/t8?,9-,10+,11+,12+/m1/s1.
What are the key properties of 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid?
2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid has a molecular weight of 286.44 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid is sourced from PubChem (CID 87472025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).