[(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate

C18H32O9Si — CID 10862718

IUPAC[(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(O)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O9Si/c1-10(19)24-14-13(9-23-28(7,8)18(4,5)6)27-17(22)16(26-12(3)21)15(14)25-11(2)20/h13-17,22H,9H2,1-8H3/t13-,14-,15+,16-,17?/m1/s1
InChIKeyJGJHZUOUOGFYKK-VDWCLKJHSA-N
MW420.53 g/mol
LogP1.52
Rot. Bonds6

About [(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate

[(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate (PubChem CID 10862718) has the molecular formula C18H32O9Si and a molecular weight of 420.53 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate
PubChem CID10862718
Molecular FormulaC18H32O9Si
Molecular Weight420.53 g/mol
Exact Mass420.18
IUPAC Name[(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(O)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O9Si/c1-10(19)24-14-13(9-23-28(7,8)18(4,5)6)27-17(22)16(26-12(3)21)15(14)25-11(2)20/h13-17,22H,9H2,1-8H3/t13-,14-,15+,16-,17?/m1/s1
InChIKeyJGJHZUOUOGFYKK-VDWCLKJHSA-N
XLogP1.52
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate (CID 10862718) is [(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(O)O[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate?
The InChIKey is JGJHZUOUOGFYKK-VDWCLKJHSA-N. The full InChI is InChI=1S/C18H32O9Si/c1-10(19)24-14-13(9-23-28(7,8)18(4,5)6)27-17(22)16(26-12(3)21)15(14)25-11(2)20/h13-17,22H,9H2,1-8H3/t13-,14-,15+,16-,17?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate?
[(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate has a molecular weight of 420.53 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate is sourced from PubChem (CID 10862718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).