[2-methyl-10-oxo-7,8-di(propanoyloxy)-2,3,4,7,8,9-hexahydrooxecin-4-yl] propanoate

C19H28O8 — CID 57150004

IUPAC[2-methyl-10-oxo-7,8-di(propanoyloxy)-2,3,4,7,8,9-hexahydrooxecin-4-yl] propanoate
SMILESCCC(=O)OC1C=CC(OC(=O)CC)C(OC(=O)CC)CC(=O)OC(C)C1
InChIInChI=1S/C19H28O8/c1-5-16(20)25-13-8-9-14(26-17(21)6-2)15(27-18(22)7-3)11-19(23)24-12(4)10-13/h8-9,12-15H,5-7,10-11H2,1-4H3
InChIKeyADRRJSYFCSDROI-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.23
Rot. Bonds6

About [2-methyl-10-oxo-7,8-di(propanoyloxy)-2,3,4,7,8,9-hexahydrooxecin-4-yl] propanoate

[2-methyl-10-oxo-7,8-di(propanoyloxy)-2,3,4,7,8,9-hexahydrooxecin-4-yl] propanoate (PubChem CID 57150004) has the molecular formula C19H28O8 and a molecular weight of 384.43 g/mol. Its IUPAC name is [2-methyl-10-oxo-7,8-di(propanoyloxy)-2,3,4,7,8,9-hexahydrooxecin-4-yl] propanoate.

Molecular Properties

Compound Name[2-methyl-10-oxo-7,8-di(propanoyloxy)-2,3,4,7,8,9-hexahydrooxecin-4-yl] propanoate
PubChem CID57150004
Molecular FormulaC19H28O8
Molecular Weight384.43 g/mol
Exact Mass384.18
IUPAC Name[2-methyl-10-oxo-7,8-di(propanoyloxy)-2,3,4,7,8,9-hexahydrooxecin-4-yl] propanoate
SMILESCCC(=O)OC1C=CC(OC(=O)CC)C(OC(=O)CC)CC(=O)OC(C)C1
InChIInChI=1S/C19H28O8/c1-5-16(20)25-13-8-9-14(26-17(21)6-2)15(27-18(22)7-3)11-19(23)24-12(4)10-13/h8-9,12-15H,5-7,10-11H2,1-4H3
InChIKeyADRRJSYFCSDROI-UHFFFAOYSA-N
XLogP2.23
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [2-methyl-10-oxo-7,8-di(propanoyloxy)-2,3,4,7,8,9-hexahydrooxecin-4-yl] propanoate?
The IUPAC name of [2-methyl-10-oxo-7,8-di(propanoyloxy)-2,3,4,7,8,9-hexahydrooxecin-4-yl] propanoate (CID 57150004) is [2-methyl-10-oxo-7,8-di(propanoyloxy)-2,3,4,7,8,9-hexahydrooxecin-4-yl] propanoate.
What is the SMILES notation for [2-methyl-10-oxo-7,8-di(propanoyloxy)-2,3,4,7,8,9-hexahydrooxecin-4-yl] propanoate?
The canonical SMILES for [2-methyl-10-oxo-7,8-di(propanoyloxy)-2,3,4,7,8,9-hexahydrooxecin-4-yl] propanoate is CCC(=O)OC1C=CC(OC(=O)CC)C(OC(=O)CC)CC(=O)OC(C)C1.
What is the InChIKey of [2-methyl-10-oxo-7,8-di(propanoyloxy)-2,3,4,7,8,9-hexahydrooxecin-4-yl] propanoate?
The InChIKey is ADRRJSYFCSDROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O8/c1-5-16(20)25-13-8-9-14(26-17(21)6-2)15(27-18(22)7-3)11-19(23)24-12(4)10-13/h8-9,12-15H,5-7,10-11H2,1-4H3.
What are the key properties of [2-methyl-10-oxo-7,8-di(propanoyloxy)-2,3,4,7,8,9-hexahydrooxecin-4-yl] propanoate?
[2-methyl-10-oxo-7,8-di(propanoyloxy)-2,3,4,7,8,9-hexahydrooxecin-4-yl] propanoate has a molecular weight of 384.43 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-10-oxo-7,8-di(propanoyloxy)-2,3,4,7,8,9-hexahydrooxecin-4-yl] propanoate is sourced from PubChem (CID 57150004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).