[(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate

C17H20O7Se — CID 10693172

IUPAC[(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H]([Se]c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H20O7Se/c1-10(18)21-9-14-15(22-11(2)19)16(23-12(3)20)17(24-14)25-13-7-5-4-6-8-13/h4-8,14-17H,9H2,1-3H3/t14-,15+,16-,17+/m0/s1
InChIKeyCSSMHRVGPADUKA-VVLHAWIVSA-N
MW415.30 g/mol
LogP0.17
Rot. Bonds6

About [(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate

[(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate (PubChem CID 10693172) has the molecular formula C17H20O7Se and a molecular weight of 415.30 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate
PubChem CID10693172
Molecular FormulaC17H20O7Se
Molecular Weight415.30 g/mol
Exact Mass416.04
IUPAC Name[(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H]([Se]c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H20O7Se/c1-10(18)21-9-14-15(22-11(2)19)16(23-12(3)20)17(24-14)25-13-7-5-4-6-8-13/h4-8,14-17H,9H2,1-3H3/t14-,15+,16-,17+/m0/s1
InChIKeyCSSMHRVGPADUKA-VVLHAWIVSA-N
XLogP0.17
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate (CID 10693172) is [(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H]([Se]c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate?
The InChIKey is CSSMHRVGPADUKA-VVLHAWIVSA-N. The full InChI is InChI=1S/C17H20O7Se/c1-10(18)21-9-14-15(22-11(2)19)16(23-12(3)20)17(24-14)25-13-7-5-4-6-8-13/h4-8,14-17H,9H2,1-3H3/t14-,15+,16-,17+/m0/s1.
What are the key properties of [(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate?
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate has a molecular weight of 415.30 g/mol, XLogP of 0.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate is sourced from PubChem (CID 10693172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).