[(2S,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6-bis(hydroxymethyl)oxan-3-yl] 2,2-dimethylpropanoate

C18H36O7Si — CID 102377696

IUPAC[(2S,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6-bis(hydroxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](CO)O[C@H]1CO
InChIInChI=1S/C18H36O7Si/c1-17(2,3)16(22)24-14-12(10-20)23-11(9-19)13(21)15(14)25-26(7,8)18(4,5)6/h11-15,19-21H,9-10H2,1-8H3/t11-,12+,13+,14-,15+/m1/s1
InChIKeyOBCPITLPBUDBTA-FQKPHLNHSA-N
MW392.57 g/mol
LogP1.45
Rot. Bonds5

About [(2S,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6-bis(hydroxymethyl)oxan-3-yl] 2,2-dimethylpropanoate

[(2S,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6-bis(hydroxymethyl)oxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 102377696) has the molecular formula C18H36O7Si and a molecular weight of 392.57 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6-bis(hydroxymethyl)oxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6-bis(hydroxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
PubChem CID102377696
Molecular FormulaC18H36O7Si
Molecular Weight392.57 g/mol
Exact Mass392.22
IUPAC Name[(2S,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6-bis(hydroxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](CO)O[C@H]1CO
InChIInChI=1S/C18H36O7Si/c1-17(2,3)16(22)24-14-12(10-20)23-11(9-19)13(21)15(14)25-26(7,8)18(4,5)6/h11-15,19-21H,9-10H2,1-8H3/t11-,12+,13+,14-,15+/m1/s1
InChIKeyOBCPITLPBUDBTA-FQKPHLNHSA-N
XLogP1.45
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6-bis(hydroxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6-bis(hydroxymethyl)oxan-3-yl] 2,2-dimethylpropanoate (CID 102377696) is [(2S,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6-bis(hydroxymethyl)oxan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6-bis(hydroxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6-bis(hydroxymethyl)oxan-3-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](CO)O[C@H]1CO.
What is the InChIKey of [(2S,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6-bis(hydroxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is OBCPITLPBUDBTA-FQKPHLNHSA-N. The full InChI is InChI=1S/C18H36O7Si/c1-17(2,3)16(22)24-14-12(10-20)23-11(9-19)13(21)15(14)25-26(7,8)18(4,5)6/h11-15,19-21H,9-10H2,1-8H3/t11-,12+,13+,14-,15+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6-bis(hydroxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?
[(2S,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6-bis(hydroxymethyl)oxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 392.57 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6-bis(hydroxymethyl)oxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102377696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).