(6aS)-3,6a-dimethyl-9-octanoylfuro[2,3-h]isochromene-6,8-dione

C21H24O5 — CID 146682039

IUPAC(6aS)-3,6a-dimethyl-9-octanoylfuro[2,3-h]isochromene-6,8-dione
SMILESCCCCCCCC(=O)C1=C2C3=COC(C)=CC3=CC(=O)[C@@]2(C)OC1=O
InChIInChI=1S/C21H24O5/c1-4-5-6-7-8-9-16(22)18-19-15-12-25-13(2)10-14(15)11-17(23)21(19,3)26-20(18)24/h10-12H,4-9H2,1-3H3/t21-/m1/s1
InChIKeyYNVKQPJBOAUYIJ-OAQYLSRUSA-N
MW356.42 g/mol
LogP3.86
Rot. Bonds7

About (6aS)-3,6a-dimethyl-9-octanoylfuro[2,3-h]isochromene-6,8-dione

(6aS)-3,6a-dimethyl-9-octanoylfuro[2,3-h]isochromene-6,8-dione (PubChem CID 146682039) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is (6aS)-3,6a-dimethyl-9-octanoylfuro[2,3-h]isochromene-6,8-dione.

Molecular Properties

Compound Name(6aS)-3,6a-dimethyl-9-octanoylfuro[2,3-h]isochromene-6,8-dione
PubChem CID146682039
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name(6aS)-3,6a-dimethyl-9-octanoylfuro[2,3-h]isochromene-6,8-dione
SMILESCCCCCCCC(=O)C1=C2C3=COC(C)=CC3=CC(=O)[C@@]2(C)OC1=O
InChIInChI=1S/C21H24O5/c1-4-5-6-7-8-9-16(22)18-19-15-12-25-13(2)10-14(15)11-17(23)21(19,3)26-20(18)24/h10-12H,4-9H2,1-3H3/t21-/m1/s1
InChIKeyYNVKQPJBOAUYIJ-OAQYLSRUSA-N
XLogP3.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aS)-3,6a-dimethyl-9-octanoylfuro[2,3-h]isochromene-6,8-dione?
The IUPAC name of (6aS)-3,6a-dimethyl-9-octanoylfuro[2,3-h]isochromene-6,8-dione (CID 146682039) is (6aS)-3,6a-dimethyl-9-octanoylfuro[2,3-h]isochromene-6,8-dione.
What is the SMILES notation for (6aS)-3,6a-dimethyl-9-octanoylfuro[2,3-h]isochromene-6,8-dione?
The canonical SMILES for (6aS)-3,6a-dimethyl-9-octanoylfuro[2,3-h]isochromene-6,8-dione is CCCCCCCC(=O)C1=C2C3=COC(C)=CC3=CC(=O)[C@@]2(C)OC1=O.
What is the InChIKey of (6aS)-3,6a-dimethyl-9-octanoylfuro[2,3-h]isochromene-6,8-dione?
The InChIKey is YNVKQPJBOAUYIJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H24O5/c1-4-5-6-7-8-9-16(22)18-19-15-12-25-13(2)10-14(15)11-17(23)21(19,3)26-20(18)24/h10-12H,4-9H2,1-3H3/t21-/m1/s1.
What are the key properties of (6aS)-3,6a-dimethyl-9-octanoylfuro[2,3-h]isochromene-6,8-dione?
(6aS)-3,6a-dimethyl-9-octanoylfuro[2,3-h]isochromene-6,8-dione has a molecular weight of 356.42 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3,6a-dimethyl-9-octanoylfuro[2,3-h]isochromene-6,8-dione is sourced from PubChem (CID 146682039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).