9-hexanoyl-6a-methyl-3-prop-1-enyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione

C21H24O5 — CID 162992389

IUPAC9-hexanoyl-6a-methyl-3-prop-1-enyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
SMILESCC=CC1=CC2=CC(=O)C3(C)OC(=O)C(C(=O)CCCCC)C3C2=CO1
InChIInChI=1S/C21H24O5/c1-4-6-7-9-16(22)18-19-15-12-25-14(8-5-2)10-13(15)11-17(23)21(19,3)26-20(18)24/h5,8,10-12,18-19H,4,6-7,9H2,1-3H3
InChIKeyNUJXNRMLMKAJSY-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.57
Rot. Bonds6

About 9-hexanoyl-6a-methyl-3-prop-1-enyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione

9-hexanoyl-6a-methyl-3-prop-1-enyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione (PubChem CID 162992389) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is 9-hexanoyl-6a-methyl-3-prop-1-enyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione.

Molecular Properties

Compound Name9-hexanoyl-6a-methyl-3-prop-1-enyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
PubChem CID162992389
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name9-hexanoyl-6a-methyl-3-prop-1-enyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
SMILESCC=CC1=CC2=CC(=O)C3(C)OC(=O)C(C(=O)CCCCC)C3C2=CO1
InChIInChI=1S/C21H24O5/c1-4-6-7-9-16(22)18-19-15-12-25-14(8-5-2)10-13(15)11-17(23)21(19,3)26-20(18)24/h5,8,10-12,18-19H,4,6-7,9H2,1-3H3
InChIKeyNUJXNRMLMKAJSY-UHFFFAOYSA-N
XLogP3.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-hexanoyl-6a-methyl-3-prop-1-enyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The IUPAC name of 9-hexanoyl-6a-methyl-3-prop-1-enyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione (CID 162992389) is 9-hexanoyl-6a-methyl-3-prop-1-enyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione.
What is the SMILES notation for 9-hexanoyl-6a-methyl-3-prop-1-enyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The canonical SMILES for 9-hexanoyl-6a-methyl-3-prop-1-enyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione is CC=CC1=CC2=CC(=O)C3(C)OC(=O)C(C(=O)CCCCC)C3C2=CO1.
What is the InChIKey of 9-hexanoyl-6a-methyl-3-prop-1-enyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The InChIKey is NUJXNRMLMKAJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-4-6-7-9-16(22)18-19-15-12-25-14(8-5-2)10-13(15)11-17(23)21(19,3)26-20(18)24/h5,8,10-12,18-19H,4,6-7,9H2,1-3H3.
What are the key properties of 9-hexanoyl-6a-methyl-3-prop-1-enyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
9-hexanoyl-6a-methyl-3-prop-1-enyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione has a molecular weight of 356.42 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hexanoyl-6a-methyl-3-prop-1-enyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione is sourced from PubChem (CID 162992389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).