9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione

C23H26O5 — CID 6438441

IUPAC9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione
SMILESC/C=C/C1=CC2=CC3=C(C(=O)CCCCCCC)C(=O)OC3(C)C(=O)C2=CO1
InChIInChI=1S/C23H26O5/c1-4-6-7-8-9-11-19(24)20-18-13-15-12-16(10-5-2)27-14-17(15)21(25)23(18,3)28-22(20)26/h5,10,12-14H,4,6-9,11H2,1-3H3/b10-5+
InChIKeyIIPVSGPTPPURBD-BJMVGYQFSA-N
MW382.46 g/mol
LogP4.41
Rot. Bonds8

About 9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione

9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione (PubChem CID 6438441) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is 9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione.

Molecular Properties

Compound Name9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione
PubChem CID6438441
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Name9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione
SMILESC/C=C/C1=CC2=CC3=C(C(=O)CCCCCCC)C(=O)OC3(C)C(=O)C2=CO1
InChIInChI=1S/C23H26O5/c1-4-6-7-8-9-11-19(24)20-18-13-15-12-16(10-5-2)27-14-17(15)21(25)23(18,3)28-22(20)26/h5,10,12-14H,4,6-9,11H2,1-3H3/b10-5+
InChIKeyIIPVSGPTPPURBD-BJMVGYQFSA-N
XLogP4.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.41
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 9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione?
The IUPAC name of 9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione (CID 6438441) is 9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione.
What is the SMILES notation for 9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione?
The canonical SMILES for 9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione is C/C=C/C1=CC2=CC3=C(C(=O)CCCCCCC)C(=O)OC3(C)C(=O)C2=CO1.
What is the InChIKey of 9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione?
The InChIKey is IIPVSGPTPPURBD-BJMVGYQFSA-N. The full InChI is InChI=1S/C23H26O5/c1-4-6-7-8-9-11-19(24)20-18-13-15-12-16(10-5-2)27-14-17(15)21(25)23(18,3)28-22(20)26/h5,10,12-14H,4,6-9,11H2,1-3H3/b10-5+.
What are the key properties of 9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione?
9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione has a molecular weight of 382.46 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione is sourced from PubChem (CID 6438441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).