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

C25H40O8 — CID 56983241

IUPAC[2-methyl-10-oxo-7,8-di(pentanoyloxy)-2,3,4,7,8,9-hexahydrooxecin-4-yl] pentanoate
SMILESCCCCC(=O)OC1C=CC(OC(=O)CCCC)C(OC(=O)CCCC)CC(=O)OC(C)C1
InChIInChI=1S/C25H40O8/c1-5-8-11-22(26)31-19-14-15-20(32-23(27)12-9-6-2)21(33-24(28)13-10-7-3)17-25(29)30-18(4)16-19/h14-15,18-21H,5-13,16-17H2,1-4H3
InChIKeyQDAQKUKZVSOXKD-UHFFFAOYSA-N
MW468.59 g/mol
LogP4.57
Rot. Bonds12

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

[2-methyl-10-oxo-7,8-di(pentanoyloxy)-2,3,4,7,8,9-hexahydrooxecin-4-yl] pentanoate (PubChem CID 56983241) has the molecular formula C25H40O8 and a molecular weight of 468.59 g/mol. Its IUPAC name is [2-methyl-10-oxo-7,8-di(pentanoyloxy)-2,3,4,7,8,9-hexahydrooxecin-4-yl] pentanoate.

Molecular Properties

Compound Name[2-methyl-10-oxo-7,8-di(pentanoyloxy)-2,3,4,7,8,9-hexahydrooxecin-4-yl] pentanoate
PubChem CID56983241
Molecular FormulaC25H40O8
Molecular Weight468.59 g/mol
Exact Mass468.27
IUPAC Name[2-methyl-10-oxo-7,8-di(pentanoyloxy)-2,3,4,7,8,9-hexahydrooxecin-4-yl] pentanoate
SMILESCCCCC(=O)OC1C=CC(OC(=O)CCCC)C(OC(=O)CCCC)CC(=O)OC(C)C1
InChIInChI=1S/C25H40O8/c1-5-8-11-22(26)31-19-14-15-20(32-23(27)12-9-6-2)21(33-24(28)13-10-7-3)17-25(29)30-18(4)16-19/h14-15,18-21H,5-13,16-17H2,1-4H3
InChIKeyQDAQKUKZVSOXKD-UHFFFAOYSA-N
XLogP4.57
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.57
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(pentanoyloxy)-2,3,4,7,8,9-hexahydrooxecin-4-yl] pentanoate?
The IUPAC name of [2-methyl-10-oxo-7,8-di(pentanoyloxy)-2,3,4,7,8,9-hexahydrooxecin-4-yl] pentanoate (CID 56983241) is [2-methyl-10-oxo-7,8-di(pentanoyloxy)-2,3,4,7,8,9-hexahydrooxecin-4-yl] pentanoate.
What is the SMILES notation for [2-methyl-10-oxo-7,8-di(pentanoyloxy)-2,3,4,7,8,9-hexahydrooxecin-4-yl] pentanoate?
The canonical SMILES for [2-methyl-10-oxo-7,8-di(pentanoyloxy)-2,3,4,7,8,9-hexahydrooxecin-4-yl] pentanoate is CCCCC(=O)OC1C=CC(OC(=O)CCCC)C(OC(=O)CCCC)CC(=O)OC(C)C1.
What is the InChIKey of [2-methyl-10-oxo-7,8-di(pentanoyloxy)-2,3,4,7,8,9-hexahydrooxecin-4-yl] pentanoate?
The InChIKey is QDAQKUKZVSOXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O8/c1-5-8-11-22(26)31-19-14-15-20(32-23(27)12-9-6-2)21(33-24(28)13-10-7-3)17-25(29)30-18(4)16-19/h14-15,18-21H,5-13,16-17H2,1-4H3.
What are the key properties of [2-methyl-10-oxo-7,8-di(pentanoyloxy)-2,3,4,7,8,9-hexahydrooxecin-4-yl] pentanoate?
[2-methyl-10-oxo-7,8-di(pentanoyloxy)-2,3,4,7,8,9-hexahydrooxecin-4-yl] pentanoate has a molecular weight of 468.59 g/mol, XLogP of 4.57, 12 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(pentanoyloxy)-2,3,4,7,8,9-hexahydrooxecin-4-yl] pentanoate is sourced from PubChem (CID 56983241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).