[(2S,3S)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate

C16H22O6 — CID 10041041

IUPAC[(2S,3S)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
SMILESCCCC[C@@H](/C=C\[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O)OC(C)=O
InChIInChI=1S/C16H22O6/c1-4-5-6-13(20-11(2)17)7-8-15-14(21-12(3)18)9-10-16(19)22-15/h7-10,13-15H,4-6H2,1-3H3/b8-7-/t13-,14-,15-/m0/s1
InChIKeyALTFKBHIGVQJSX-RTJHIJBXSA-N
MW310.35 g/mol
LogP2.08
Rot. Bonds7

About [(2S,3S)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate

[(2S,3S)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate (PubChem CID 10041041) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is [(2S,3S)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
PubChem CID10041041
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name[(2S,3S)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
SMILESCCCC[C@@H](/C=C\[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O)OC(C)=O
InChIInChI=1S/C16H22O6/c1-4-5-6-13(20-11(2)17)7-8-15-14(21-12(3)18)9-10-16(19)22-15/h7-10,13-15H,4-6H2,1-3H3/b8-7-/t13-,14-,15-/m0/s1
InChIKeyALTFKBHIGVQJSX-RTJHIJBXSA-N
XLogP2.08
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
The IUPAC name of [(2S,3S)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate (CID 10041041) is [(2S,3S)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
The canonical SMILES for [(2S,3S)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate is CCCC[C@@H](/C=C\[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O)OC(C)=O.
What is the InChIKey of [(2S,3S)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
The InChIKey is ALTFKBHIGVQJSX-RTJHIJBXSA-N. The full InChI is InChI=1S/C16H22O6/c1-4-5-6-13(20-11(2)17)7-8-15-14(21-12(3)18)9-10-16(19)22-15/h7-10,13-15H,4-6H2,1-3H3/b8-7-/t13-,14-,15-/m0/s1.
What are the key properties of [(2S,3S)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
[(2S,3S)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate has a molecular weight of 310.35 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate is sourced from PubChem (CID 10041041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).