[(2R,3S)-2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate

C18H22O9 — CID 6442294

IUPAC[(2R,3S)-2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate
SMILESCC(=O)O[C@@H](C)[C@@H](/C=C/[C@@H]1O[C@@H]1[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O)OC(C)=O
InChIInChI=1S/C18H22O9/c1-9(23-10(2)19)13(24-11(3)20)5-6-15-17(26-15)18-14(25-12(4)21)7-8-16(22)27-18/h5-9,13-15,17-18H,1-4H3/b6-5+/t9-,13+,14-,15-,17-,18+/m0/s1
InChIKeyWSMOXQBLJXEQNX-GMHYHFCSSA-N
MW382.37 g/mol
LogP0.61
Rot. Bonds7

About [(2R,3S)-2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate

[(2R,3S)-2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate (PubChem CID 6442294) has the molecular formula C18H22O9 and a molecular weight of 382.37 g/mol. Its IUPAC name is [(2R,3S)-2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate
PubChem CID6442294
Molecular FormulaC18H22O9
Molecular Weight382.37 g/mol
Exact Mass382.13
IUPAC Name[(2R,3S)-2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate
SMILESCC(=O)O[C@@H](C)[C@@H](/C=C/[C@@H]1O[C@@H]1[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O)OC(C)=O
InChIInChI=1S/C18H22O9/c1-9(23-10(2)19)13(24-11(3)20)5-6-15-17(26-15)18-14(25-12(4)21)7-8-16(22)27-18/h5-9,13-15,17-18H,1-4H3/b6-5+/t9-,13+,14-,15-,17-,18+/m0/s1
InChIKeyWSMOXQBLJXEQNX-GMHYHFCSSA-N
XLogP0.61
TPSA117.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
The IUPAC name of [(2R,3S)-2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate (CID 6442294) is [(2R,3S)-2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate.
What is the SMILES notation for [(2R,3S)-2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
The canonical SMILES for [(2R,3S)-2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate is CC(=O)O[C@@H](C)[C@@H](/C=C/[C@@H]1O[C@@H]1[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O)OC(C)=O.
What is the InChIKey of [(2R,3S)-2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
The InChIKey is WSMOXQBLJXEQNX-GMHYHFCSSA-N. The full InChI is InChI=1S/C18H22O9/c1-9(23-10(2)19)13(24-11(3)20)5-6-15-17(26-15)18-14(25-12(4)21)7-8-16(22)27-18/h5-9,13-15,17-18H,1-4H3/b6-5+/t9-,13+,14-,15-,17-,18+/m0/s1.
What are the key properties of [(2R,3S)-2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
[(2R,3S)-2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate has a molecular weight of 382.37 g/mol, XLogP of 0.61, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate is sourced from PubChem (CID 6442294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).