[(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] 2-methyloctanoate

C17H26O4 — CID 10565749

IUPAC[(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] 2-methyloctanoate
SMILESC/C=C/[C@@H]1OC(=O)C=C[C@@H]1OC(=O)C(C)CCCCCC
InChIInChI=1S/C17H26O4/c1-4-6-7-8-10-13(3)17(19)21-15-11-12-16(18)20-14(15)9-5-2/h5,9,11-15H,4,6-8,10H2,1-3H3/b9-5+/t13?,14-,15-/m0/s1
InChIKeyFRQOREGPSMRWBY-PWDDOPQWSA-N
MW294.39 g/mol
LogP3.56
Rot. Bonds8

About [(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] 2-methyloctanoate

[(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] 2-methyloctanoate (PubChem CID 10565749) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is [(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] 2-methyloctanoate.

Molecular Properties

Compound Name[(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] 2-methyloctanoate
PubChem CID10565749
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name[(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] 2-methyloctanoate
SMILESC/C=C/[C@@H]1OC(=O)C=C[C@@H]1OC(=O)C(C)CCCCCC
InChIInChI=1S/C17H26O4/c1-4-6-7-8-10-13(3)17(19)21-15-11-12-16(18)20-14(15)9-5-2/h5,9,11-15H,4,6-8,10H2,1-3H3/b9-5+/t13?,14-,15-/m0/s1
InChIKeyFRQOREGPSMRWBY-PWDDOPQWSA-N
XLogP3.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] 2-methyloctanoate?
The IUPAC name of [(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] 2-methyloctanoate (CID 10565749) is [(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] 2-methyloctanoate.
What is the SMILES notation for [(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] 2-methyloctanoate?
The canonical SMILES for [(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] 2-methyloctanoate is C/C=C/[C@@H]1OC(=O)C=C[C@@H]1OC(=O)C(C)CCCCCC.
What is the InChIKey of [(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] 2-methyloctanoate?
The InChIKey is FRQOREGPSMRWBY-PWDDOPQWSA-N. The full InChI is InChI=1S/C17H26O4/c1-4-6-7-8-10-13(3)17(19)21-15-11-12-16(18)20-14(15)9-5-2/h5,9,11-15H,4,6-8,10H2,1-3H3/b9-5+/t13?,14-,15-/m0/s1.
What are the key properties of [(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] 2-methyloctanoate?
[(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] 2-methyloctanoate has a molecular weight of 294.39 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] 2-methyloctanoate is sourced from PubChem (CID 10565749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).