[(1S,2S,3S,4S,5S,6S)-3,4,5,6-tetraacetyloxy-1-methyl-1-oxo-1lambda5-phosphinan-2-yl]methyl acetate

C17H25O11P — CID 14410141

IUPAC[(1S,2S,3S,4S,5S,6S)-3,4,5,6-tetraacetyloxy-1-methyl-1-oxo-1lambda5-phosphinan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[P@@]1(C)=O
InChIInChI=1S/C17H25O11P/c1-8(18)24-7-13-14(25-9(2)19)15(26-10(3)20)16(27-11(4)21)17(28-12(5)22)29(13,6)23/h13-17H,7H2,1-6H3/t13-,14+,15-,16-,17-,29-/m0/s1
InChIKeyGVSRESVSUBKQCG-PIKOUWCOSA-N
MW436.35 g/mol
LogP0.61
Rot. Bonds6

About [(1S,2S,3S,4S,5S,6S)-3,4,5,6-tetraacetyloxy-1-methyl-1-oxo-1lambda5-phosphinan-2-yl]methyl acetate

[(1S,2S,3S,4S,5S,6S)-3,4,5,6-tetraacetyloxy-1-methyl-1-oxo-1lambda5-phosphinan-2-yl]methyl acetate (PubChem CID 14410141) has the molecular formula C17H25O11P and a molecular weight of 436.35 g/mol. Its IUPAC name is [(1S,2S,3S,4S,5S,6S)-3,4,5,6-tetraacetyloxy-1-methyl-1-oxo-1lambda5-phosphinan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2S,3S,4S,5S,6S)-3,4,5,6-tetraacetyloxy-1-methyl-1-oxo-1lambda5-phosphinan-2-yl]methyl acetate
PubChem CID14410141
Molecular FormulaC17H25O11P
Molecular Weight436.35 g/mol
Exact Mass436.11
IUPAC Name[(1S,2S,3S,4S,5S,6S)-3,4,5,6-tetraacetyloxy-1-methyl-1-oxo-1lambda5-phosphinan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[P@@]1(C)=O
InChIInChI=1S/C17H25O11P/c1-8(18)24-7-13-14(25-9(2)19)15(26-10(3)20)16(27-11(4)21)17(28-12(5)22)29(13,6)23/h13-17H,7H2,1-6H3/t13-,14+,15-,16-,17-,29-/m0/s1
InChIKeyGVSRESVSUBKQCG-PIKOUWCOSA-N
XLogP0.61
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.35
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl acetate
CID 7427859
methyl (2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate
CID 100924446
methyl (2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate
CID 100924435
[(2S,3S,4R,5S)-3,4-diacetyloxy-5-fluorooxolan-2-yl]methyl acetate
CID 14260687
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3R,4S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 90927785
[(3R,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 155816250
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(2S,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 12047165

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4S,5S,6S)-3,4,5,6-tetraacetyloxy-1-methyl-1-oxo-1lambda5-phosphinan-2-yl]methyl acetate?
The IUPAC name of [(1S,2S,3S,4S,5S,6S)-3,4,5,6-tetraacetyloxy-1-methyl-1-oxo-1lambda5-phosphinan-2-yl]methyl acetate (CID 14410141) is [(1S,2S,3S,4S,5S,6S)-3,4,5,6-tetraacetyloxy-1-methyl-1-oxo-1lambda5-phosphinan-2-yl]methyl acetate.
What is the SMILES notation for [(1S,2S,3S,4S,5S,6S)-3,4,5,6-tetraacetyloxy-1-methyl-1-oxo-1lambda5-phosphinan-2-yl]methyl acetate?
The canonical SMILES for [(1S,2S,3S,4S,5S,6S)-3,4,5,6-tetraacetyloxy-1-methyl-1-oxo-1lambda5-phosphinan-2-yl]methyl acetate is CC(=O)OC[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[P@@]1(C)=O.
What is the InChIKey of [(1S,2S,3S,4S,5S,6S)-3,4,5,6-tetraacetyloxy-1-methyl-1-oxo-1lambda5-phosphinan-2-yl]methyl acetate?
The InChIKey is GVSRESVSUBKQCG-PIKOUWCOSA-N. The full InChI is InChI=1S/C17H25O11P/c1-8(18)24-7-13-14(25-9(2)19)15(26-10(3)20)16(27-11(4)21)17(28-12(5)22)29(13,6)23/h13-17H,7H2,1-6H3/t13-,14+,15-,16-,17-,29-/m0/s1.
What are the key properties of [(1S,2S,3S,4S,5S,6S)-3,4,5,6-tetraacetyloxy-1-methyl-1-oxo-1lambda5-phosphinan-2-yl]methyl acetate?
[(1S,2S,3S,4S,5S,6S)-3,4,5,6-tetraacetyloxy-1-methyl-1-oxo-1lambda5-phosphinan-2-yl]methyl acetate has a molecular weight of 436.35 g/mol, XLogP of 0.61, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4S,5S,6S)-3,4,5,6-tetraacetyloxy-1-methyl-1-oxo-1lambda5-phosphinan-2-yl]methyl acetate is sourced from PubChem (CID 14410141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).