[(E)-3-[(2R,3S,4S,5S)-3-[methoxy(methyl)phosphoryl]oxy-4,5-dimethyloxolan-2-yl]prop-2-enyl]phosphonic acid

C11H22O7P2 — CID 160801407

IUPAC[(E)-3-[(2R,3S,4S,5S)-3-[methoxy(methyl)phosphoryl]oxy-4,5-dimethyloxolan-2-yl]prop-2-enyl]phosphonic acid
SMILESCOP(C)(=O)O[C@H]1[C@@H](C)[C@H](C)O[C@@H]1/C=C/CP(=O)(O)O
InChIInChI=1S/C11H22O7P2/c1-8-9(2)17-10(6-5-7-20(13,14)15)11(8)18-19(4,12)16-3/h5-6,8-11H,7H2,1-4H3,(H2,13,14,15)/b6-5+/t8-,9-,10+,11-,19?/m0/s1
InChIKeySDCRIIJVIHBTMK-IVUVCCAUSA-N
MW328.24 g/mol
LogP2.00
Rot. Bonds6

About [(E)-3-[(2R,3S,4S,5S)-3-[methoxy(methyl)phosphoryl]oxy-4,5-dimethyloxolan-2-yl]prop-2-enyl]phosphonic acid

[(E)-3-[(2R,3S,4S,5S)-3-[methoxy(methyl)phosphoryl]oxy-4,5-dimethyloxolan-2-yl]prop-2-enyl]phosphonic acid (PubChem CID 160801407) has the molecular formula C11H22O7P2 and a molecular weight of 328.24 g/mol. Its IUPAC name is [(E)-3-[(2R,3S,4S,5S)-3-[methoxy(methyl)phosphoryl]oxy-4,5-dimethyloxolan-2-yl]prop-2-enyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-3-[(2R,3S,4S,5S)-3-[methoxy(methyl)phosphoryl]oxy-4,5-dimethyloxolan-2-yl]prop-2-enyl]phosphonic acid
PubChem CID160801407
Molecular FormulaC11H22O7P2
Molecular Weight328.24 g/mol
Exact Mass328.08
IUPAC Name[(E)-3-[(2R,3S,4S,5S)-3-[methoxy(methyl)phosphoryl]oxy-4,5-dimethyloxolan-2-yl]prop-2-enyl]phosphonic acid
SMILESCOP(C)(=O)O[C@H]1[C@@H](C)[C@H](C)O[C@@H]1/C=C/CP(=O)(O)O
InChIInChI=1S/C11H22O7P2/c1-8-9(2)17-10(6-5-7-20(13,14)15)11(8)18-19(4,12)16-3/h5-6,8-11H,7H2,1-4H3,(H2,13,14,15)/b6-5+/t8-,9-,10+,11-,19?/m0/s1
InChIKeySDCRIIJVIHBTMK-IVUVCCAUSA-N
XLogP2.00
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [(E)-3-[(2R,3S,4S,5S)-3-[methoxy(methyl)phosphoryl]oxy-4,5-dimethyloxolan-2-yl]prop-2-enyl]phosphonic acid?
The IUPAC name of [(E)-3-[(2R,3S,4S,5S)-3-[methoxy(methyl)phosphoryl]oxy-4,5-dimethyloxolan-2-yl]prop-2-enyl]phosphonic acid (CID 160801407) is [(E)-3-[(2R,3S,4S,5S)-3-[methoxy(methyl)phosphoryl]oxy-4,5-dimethyloxolan-2-yl]prop-2-enyl]phosphonic acid.
What is the SMILES notation for [(E)-3-[(2R,3S,4S,5S)-3-[methoxy(methyl)phosphoryl]oxy-4,5-dimethyloxolan-2-yl]prop-2-enyl]phosphonic acid?
The canonical SMILES for [(E)-3-[(2R,3S,4S,5S)-3-[methoxy(methyl)phosphoryl]oxy-4,5-dimethyloxolan-2-yl]prop-2-enyl]phosphonic acid is COP(C)(=O)O[C@H]1[C@@H](C)[C@H](C)O[C@@H]1/C=C/CP(=O)(O)O.
What is the InChIKey of [(E)-3-[(2R,3S,4S,5S)-3-[methoxy(methyl)phosphoryl]oxy-4,5-dimethyloxolan-2-yl]prop-2-enyl]phosphonic acid?
The InChIKey is SDCRIIJVIHBTMK-IVUVCCAUSA-N. The full InChI is InChI=1S/C11H22O7P2/c1-8-9(2)17-10(6-5-7-20(13,14)15)11(8)18-19(4,12)16-3/h5-6,8-11H,7H2,1-4H3,(H2,13,14,15)/b6-5+/t8-,9-,10+,11-,19?/m0/s1.
What are the key properties of [(E)-3-[(2R,3S,4S,5S)-3-[methoxy(methyl)phosphoryl]oxy-4,5-dimethyloxolan-2-yl]prop-2-enyl]phosphonic acid?
[(E)-3-[(2R,3S,4S,5S)-3-[methoxy(methyl)phosphoryl]oxy-4,5-dimethyloxolan-2-yl]prop-2-enyl]phosphonic acid has a molecular weight of 328.24 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[(2R,3S,4S,5S)-3-[methoxy(methyl)phosphoryl]oxy-4,5-dimethyloxolan-2-yl]prop-2-enyl]phosphonic acid is sourced from PubChem (CID 160801407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).