4a,9a-dihydroxy-3,5,8a-trimethyl-8,9-dihydro-4H-benzo[f][1]benzofuran-2,7-dione

C15H18O5 — CID 163139763

IUPAC4a,9a-dihydroxy-3,5,8a-trimethyl-8,9-dihydro-4H-benzo[f][1]benzofuran-2,7-dione
SMILESCC1=CC(=O)CC2(C)CC3(O)OC(=O)C(C)=C3CC12O
InChIInChI=1S/C15H18O5/c1-8-4-10(16)5-13(3)7-15(19)11(6-14(8,13)18)9(2)12(17)20-15/h4,18-19H,5-7H2,1-3H3
InChIKeyJIZRASYKBRQXEG-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.00
Rot. Bonds

About 4a,9a-dihydroxy-3,5,8a-trimethyl-8,9-dihydro-4H-benzo[f][1]benzofuran-2,7-dione

4a,9a-dihydroxy-3,5,8a-trimethyl-8,9-dihydro-4H-benzo[f][1]benzofuran-2,7-dione (PubChem CID 163139763) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 4a,9a-dihydroxy-3,5,8a-trimethyl-8,9-dihydro-4H-benzo[f][1]benzofuran-2,7-dione.

Molecular Properties

Compound Name4a,9a-dihydroxy-3,5,8a-trimethyl-8,9-dihydro-4H-benzo[f][1]benzofuran-2,7-dione
PubChem CID163139763
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name4a,9a-dihydroxy-3,5,8a-trimethyl-8,9-dihydro-4H-benzo[f][1]benzofuran-2,7-dione
SMILESCC1=CC(=O)CC2(C)CC3(O)OC(=O)C(C)=C3CC12O
InChIInChI=1S/C15H18O5/c1-8-4-10(16)5-13(3)7-15(19)11(6-14(8,13)18)9(2)12(17)20-15/h4,18-19H,5-7H2,1-3H3
InChIKeyJIZRASYKBRQXEG-UHFFFAOYSA-N
XLogP1.00
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4a,9a-dihydroxy-3,5,8a-trimethyl-8,9-dihydro-4H-benzo[f][1]benzofuran-2,7-dione?
The IUPAC name of 4a,9a-dihydroxy-3,5,8a-trimethyl-8,9-dihydro-4H-benzo[f][1]benzofuran-2,7-dione (CID 163139763) is 4a,9a-dihydroxy-3,5,8a-trimethyl-8,9-dihydro-4H-benzo[f][1]benzofuran-2,7-dione.
What is the SMILES notation for 4a,9a-dihydroxy-3,5,8a-trimethyl-8,9-dihydro-4H-benzo[f][1]benzofuran-2,7-dione?
The canonical SMILES for 4a,9a-dihydroxy-3,5,8a-trimethyl-8,9-dihydro-4H-benzo[f][1]benzofuran-2,7-dione is CC1=CC(=O)CC2(C)CC3(O)OC(=O)C(C)=C3CC12O.
What is the InChIKey of 4a,9a-dihydroxy-3,5,8a-trimethyl-8,9-dihydro-4H-benzo[f][1]benzofuran-2,7-dione?
The InChIKey is JIZRASYKBRQXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-8-4-10(16)5-13(3)7-15(19)11(6-14(8,13)18)9(2)12(17)20-15/h4,18-19H,5-7H2,1-3H3.
What are the key properties of 4a,9a-dihydroxy-3,5,8a-trimethyl-8,9-dihydro-4H-benzo[f][1]benzofuran-2,7-dione?
4a,9a-dihydroxy-3,5,8a-trimethyl-8,9-dihydro-4H-benzo[f][1]benzofuran-2,7-dione has a molecular weight of 278.30 g/mol, XLogP of 1.00, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,9a-dihydroxy-3,5,8a-trimethyl-8,9-dihydro-4H-benzo[f][1]benzofuran-2,7-dione is sourced from PubChem (CID 163139763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).