(9aS)-3-acetyl-6-[(5S)-3,5-dimethylhepta-1,3-dienyl]-9a-methylfuro[3,2-g]isochromene-2,9-dione

C23H24O5 — CID 171319376

IUPAC(9aS)-3-acetyl-6-[(5S)-3,5-dimethylhepta-1,3-dienyl]-9a-methylfuro[3,2-g]isochromene-2,9-dione
SMILESCC[C@H](C)C=C(C)C=CC1=CC2=CC3=C(C(C)=O)C(=O)O[C@]3(C)C(=O)C2=CO1
InChIInChI=1S/C23H24O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19-20(15(4)24)22(26)28-23(19,5)21(25)18(16)12-27-17/h7-13H,6H2,1-5H3/t13-,23-/m0/s1
InChIKeyCJMOMVNHRUTOJX-NPMABZOXSA-N
MW380.44 g/mol
LogP4.04
Rot. Bonds5

About (9aS)-3-acetyl-6-[(5S)-3,5-dimethylhepta-1,3-dienyl]-9a-methylfuro[3,2-g]isochromene-2,9-dione

(9aS)-3-acetyl-6-[(5S)-3,5-dimethylhepta-1,3-dienyl]-9a-methylfuro[3,2-g]isochromene-2,9-dione (PubChem CID 171319376) has the molecular formula C23H24O5 and a molecular weight of 380.44 g/mol. Its IUPAC name is (9aS)-3-acetyl-6-[(5S)-3,5-dimethylhepta-1,3-dienyl]-9a-methylfuro[3,2-g]isochromene-2,9-dione.

Molecular Properties

Compound Name(9aS)-3-acetyl-6-[(5S)-3,5-dimethylhepta-1,3-dienyl]-9a-methylfuro[3,2-g]isochromene-2,9-dione
PubChem CID171319376
Molecular FormulaC23H24O5
Molecular Weight380.44 g/mol
Exact Mass380.16
IUPAC Name(9aS)-3-acetyl-6-[(5S)-3,5-dimethylhepta-1,3-dienyl]-9a-methylfuro[3,2-g]isochromene-2,9-dione
SMILESCC[C@H](C)C=C(C)C=CC1=CC2=CC3=C(C(C)=O)C(=O)O[C@]3(C)C(=O)C2=CO1
InChIInChI=1S/C23H24O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19-20(15(4)24)22(26)28-23(19,5)21(25)18(16)12-27-17/h7-13H,6H2,1-5H3/t13-,23-/m0/s1
InChIKeyCJMOMVNHRUTOJX-NPMABZOXSA-N
XLogP4.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (9aS)-3-acetyl-6-[(5S)-3,5-dimethylhepta-1,3-dienyl]-9a-methylfuro[3,2-g]isochromene-2,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9aS)-3-acetyl-6-[(5S)-3,5-dimethylhepta-1,3-dienyl]-9a-methylfuro[3,2-g]isochromene-2,9-dione?
The IUPAC name of (9aS)-3-acetyl-6-[(5S)-3,5-dimethylhepta-1,3-dienyl]-9a-methylfuro[3,2-g]isochromene-2,9-dione (CID 171319376) is (9aS)-3-acetyl-6-[(5S)-3,5-dimethylhepta-1,3-dienyl]-9a-methylfuro[3,2-g]isochromene-2,9-dione.
What is the SMILES notation for (9aS)-3-acetyl-6-[(5S)-3,5-dimethylhepta-1,3-dienyl]-9a-methylfuro[3,2-g]isochromene-2,9-dione?
The canonical SMILES for (9aS)-3-acetyl-6-[(5S)-3,5-dimethylhepta-1,3-dienyl]-9a-methylfuro[3,2-g]isochromene-2,9-dione is CC[C@H](C)C=C(C)C=CC1=CC2=CC3=C(C(C)=O)C(=O)O[C@]3(C)C(=O)C2=CO1.
What is the InChIKey of (9aS)-3-acetyl-6-[(5S)-3,5-dimethylhepta-1,3-dienyl]-9a-methylfuro[3,2-g]isochromene-2,9-dione?
The InChIKey is CJMOMVNHRUTOJX-NPMABZOXSA-N. The full InChI is InChI=1S/C23H24O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19-20(15(4)24)22(26)28-23(19,5)21(25)18(16)12-27-17/h7-13H,6H2,1-5H3/t13-,23-/m0/s1.
What are the key properties of (9aS)-3-acetyl-6-[(5S)-3,5-dimethylhepta-1,3-dienyl]-9a-methylfuro[3,2-g]isochromene-2,9-dione?
(9aS)-3-acetyl-6-[(5S)-3,5-dimethylhepta-1,3-dienyl]-9a-methylfuro[3,2-g]isochromene-2,9-dione has a molecular weight of 380.44 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-3-acetyl-6-[(5S)-3,5-dimethylhepta-1,3-dienyl]-9a-methylfuro[3,2-g]isochromene-2,9-dione is sourced from PubChem (CID 171319376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).