4,5-dihydroxy-8-methoxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one

C13H22O5 — CID 162816459

IUPAC4,5-dihydroxy-8-methoxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one
SMILESCCCC1CC(O)C(O)C=CC(OC)CC(=O)O1
InChIInChI=1S/C13H22O5/c1-3-4-10-7-12(15)11(14)6-5-9(17-2)8-13(16)18-10/h5-6,9-12,14-15H,3-4,7-8H2,1-2H3
InChIKeyTZYNNKFLVAMHEW-UHFFFAOYSA-N
MW258.31 g/mol
LogP0.79
Rot. Bonds3

About 4,5-dihydroxy-8-methoxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one

4,5-dihydroxy-8-methoxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one (PubChem CID 162816459) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 4,5-dihydroxy-8-methoxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name4,5-dihydroxy-8-methoxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one
PubChem CID162816459
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name4,5-dihydroxy-8-methoxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one
SMILESCCCC1CC(O)C(O)C=CC(OC)CC(=O)O1
InChIInChI=1S/C13H22O5/c1-3-4-10-7-12(15)11(14)6-5-9(17-2)8-13(16)18-10/h5-6,9-12,14-15H,3-4,7-8H2,1-2H3
InChIKeyTZYNNKFLVAMHEW-UHFFFAOYSA-N
XLogP0.79
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Seimatopolide A
CID 57409555
Izfxfvsoqmezkb-mnfmdyebsa-
CID 10751829
Npc186516
CID 6507065
Stagonolide B
CID 24770095
Seimatopolide B
CID 57409556
Decarestrictine I
CID 10262130
Xhugxcvnagwncv-varvqhausa-
CID 11194986
Botryolides B
CID 24773313
8Alpha-Acetoxymultiplolide A
CID 24862056
Aspergillide B
CID 24766619
Aspergillide A
CID 70678632
Decarestrictine D
CID 6444165

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-8-methoxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
The IUPAC name of 4,5-dihydroxy-8-methoxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one (CID 162816459) is 4,5-dihydroxy-8-methoxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for 4,5-dihydroxy-8-methoxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
The canonical SMILES for 4,5-dihydroxy-8-methoxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one is CCCC1CC(O)C(O)C=CC(OC)CC(=O)O1.
What is the InChIKey of 4,5-dihydroxy-8-methoxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
The InChIKey is TZYNNKFLVAMHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-3-4-10-7-12(15)11(14)6-5-9(17-2)8-13(16)18-10/h5-6,9-12,14-15H,3-4,7-8H2,1-2H3.
What are the key properties of 4,5-dihydroxy-8-methoxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
4,5-dihydroxy-8-methoxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one has a molecular weight of 258.31 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-8-methoxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 162816459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).