[(2R,3S,6R)-3-acetyloxy-6-dimethoxyphosphoryl-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C12H19O8P — CID 11141801

IUPAC[(2R,3S,6R)-3-acetyloxy-6-dimethoxyphosphoryl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCOP(=O)(OC)[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C12H19O8P/c1-8(13)18-7-11-10(19-9(2)14)5-6-12(20-11)21(15,16-3)17-4/h5-6,10-12H,7H2,1-4H3/t10-,11+,12+/m0/s1
InChIKeyALOXWMQUXZNEQQ-QJPTWQEYSA-N
MW322.25 g/mol
LogP1.25
Rot. Bonds6

About [(2R,3S,6R)-3-acetyloxy-6-dimethoxyphosphoryl-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6R)-3-acetyloxy-6-dimethoxyphosphoryl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 11141801) has the molecular formula C12H19O8P and a molecular weight of 322.25 g/mol. Its IUPAC name is [(2R,3S,6R)-3-acetyloxy-6-dimethoxyphosphoryl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6R)-3-acetyloxy-6-dimethoxyphosphoryl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID11141801
Molecular FormulaC12H19O8P
Molecular Weight322.25 g/mol
Exact Mass322.08
IUPAC Name[(2R,3S,6R)-3-acetyloxy-6-dimethoxyphosphoryl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCOP(=O)(OC)[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C12H19O8P/c1-8(13)18-7-11-10(19-9(2)14)5-6-12(20-11)21(15,16-3)17-4/h5-6,10-12H,7H2,1-4H3/t10-,11+,12+/m0/s1
InChIKeyALOXWMQUXZNEQQ-QJPTWQEYSA-N
XLogP1.25
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-dimethoxyphosphoryl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-dimethoxyphosphoryl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 11141801) is [(2R,3S,6R)-3-acetyloxy-6-dimethoxyphosphoryl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6R)-3-acetyloxy-6-dimethoxyphosphoryl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6R)-3-acetyloxy-6-dimethoxyphosphoryl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is COP(=O)(OC)[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1.
What is the InChIKey of [(2R,3S,6R)-3-acetyloxy-6-dimethoxyphosphoryl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is ALOXWMQUXZNEQQ-QJPTWQEYSA-N. The full InChI is InChI=1S/C12H19O8P/c1-8(13)18-7-11-10(19-9(2)14)5-6-12(20-11)21(15,16-3)17-4/h5-6,10-12H,7H2,1-4H3/t10-,11+,12+/m0/s1.
What are the key properties of [(2R,3S,6R)-3-acetyloxy-6-dimethoxyphosphoryl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6R)-3-acetyloxy-6-dimethoxyphosphoryl-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 322.25 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-3-acetyloxy-6-dimethoxyphosphoryl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 11141801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).