2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-4-methylideneoxan-2-yl]propanoic acid

C16H30O5Si — CID 174052934

IUPAC2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-4-methylideneoxan-2-yl]propanoic acid
SMILESC=C1C[C@@H](C(C)C(=O)O)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O5Si/c1-10-8-12(11(2)15(18)19)20-13(9-17)14(10)21-22(6,7)16(3,4)5/h11-14,17H,1,8-9H2,2-7H3,(H,18,19)/t11?,12-,13+,14-/m0/s1
InChIKeyWCXDIWRMIGIOBD-GSPSYOTPSA-N
MW330.50 g/mol
LogP2.80
Rot. Bonds5

About 2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-4-methylideneoxan-2-yl]propanoic acid

2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-4-methylideneoxan-2-yl]propanoic acid (PubChem CID 174052934) has the molecular formula C16H30O5Si and a molecular weight of 330.50 g/mol. Its IUPAC name is 2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-4-methylideneoxan-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-4-methylideneoxan-2-yl]propanoic acid
PubChem CID174052934
Molecular FormulaC16H30O5Si
Molecular Weight330.50 g/mol
Exact Mass330.19
IUPAC Name2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-4-methylideneoxan-2-yl]propanoic acid
SMILESC=C1C[C@@H](C(C)C(=O)O)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O5Si/c1-10-8-12(11(2)15(18)19)20-13(9-17)14(10)21-22(6,7)16(3,4)5/h11-14,17H,1,8-9H2,2-7H3,(H,18,19)/t11?,12-,13+,14-/m0/s1
InChIKeyWCXDIWRMIGIOBD-GSPSYOTPSA-N
XLogP2.80
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-4-methylideneoxan-2-yl]propanoic acid?
The IUPAC name of 2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-4-methylideneoxan-2-yl]propanoic acid (CID 174052934) is 2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-4-methylideneoxan-2-yl]propanoic acid.
What is the SMILES notation for 2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-4-methylideneoxan-2-yl]propanoic acid?
The canonical SMILES for 2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-4-methylideneoxan-2-yl]propanoic acid is C=C1C[C@@H](C(C)C(=O)O)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-4-methylideneoxan-2-yl]propanoic acid?
The InChIKey is WCXDIWRMIGIOBD-GSPSYOTPSA-N. The full InChI is InChI=1S/C16H30O5Si/c1-10-8-12(11(2)15(18)19)20-13(9-17)14(10)21-22(6,7)16(3,4)5/h11-14,17H,1,8-9H2,2-7H3,(H,18,19)/t11?,12-,13+,14-/m0/s1.
What are the key properties of 2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-4-methylideneoxan-2-yl]propanoic acid?
2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-4-methylideneoxan-2-yl]propanoic acid has a molecular weight of 330.50 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-4-methylideneoxan-2-yl]propanoic acid is sourced from PubChem (CID 174052934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).