9a-hydroxy-3,4a,5-trimethyl-4,7-dihydrobenzo[f][1]benzofuran-2,8-dione

C15H16O4 — CID 162845275

IUPAC9a-hydroxy-3,4a,5-trimethyl-4,7-dihydrobenzo[f][1]benzofuran-2,8-dione
SMILESCC1=CCC(=O)C2=CC3(O)OC(=O)C(C)=C3CC12C
InChIInChI=1S/C15H16O4/c1-8-4-5-12(16)11-7-15(18)10(6-14(8,11)3)9(2)13(17)19-15/h4,7,18H,5-6H2,1-3H3
InChIKeyJBAINTSOJBDJDS-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.80
Rot. Bonds

About 9a-hydroxy-3,4a,5-trimethyl-4,7-dihydrobenzo[f][1]benzofuran-2,8-dione

9a-hydroxy-3,4a,5-trimethyl-4,7-dihydrobenzo[f][1]benzofuran-2,8-dione (PubChem CID 162845275) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 9a-hydroxy-3,4a,5-trimethyl-4,7-dihydrobenzo[f][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name9a-hydroxy-3,4a,5-trimethyl-4,7-dihydrobenzo[f][1]benzofuran-2,8-dione
PubChem CID162845275
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name9a-hydroxy-3,4a,5-trimethyl-4,7-dihydrobenzo[f][1]benzofuran-2,8-dione
SMILESCC1=CCC(=O)C2=CC3(O)OC(=O)C(C)=C3CC12C
InChIInChI=1S/C15H16O4/c1-8-4-5-12(16)11-7-15(18)10(6-14(8,11)3)9(2)13(17)19-15/h4,7,18H,5-6H2,1-3H3
InChIKeyJBAINTSOJBDJDS-UHFFFAOYSA-N
XLogP1.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4a,9a-dihydroxy-3,5,8a-trimethyl-8,9-dihydro-4H-benzo[f][1]benzofuran-2,7-dione
CID 163139763
(5E,9E)-11a-hydroxy-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-one
CID 102004678
8,9a-dihydroxy-3,4a,5-trimethyl-7,8,8a,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 162912462
(9a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) 3-methylbut-2-enoate
CID 85358574
[(1S,7S,13R,14S)-7-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate
CID 162936949
[(4S,4aR,5S,9aR)-9a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 3-methylbut-2-enoate
CID 10992015
(3aS,8S,8aR)-8-hydroxy-1,3a,5,8-tetramethyl-6,7,8a,9-tetrahydro-4H-azuleno[6,5-b]furan-2-one
CID 163087325
8,9,9a-trihydroxy-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 162933298
(4aS,8aR)-9a-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,9-tetrahydrobenzo[f][1]benzofuran-2-one
CID 163189392
(8aS,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,9-tetrahydrobenzo[f][1]benzofuran-2-one
CID 171669711
1,5,7-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one
CID 86018488
6-hydroxy-5,6-dimethylcyclohex-4-ene-1,3-dione
CID 12768990

Frequently Asked Questions

What is the IUPAC name of 9a-hydroxy-3,4a,5-trimethyl-4,7-dihydrobenzo[f][1]benzofuran-2,8-dione?
The IUPAC name of 9a-hydroxy-3,4a,5-trimethyl-4,7-dihydrobenzo[f][1]benzofuran-2,8-dione (CID 162845275) is 9a-hydroxy-3,4a,5-trimethyl-4,7-dihydrobenzo[f][1]benzofuran-2,8-dione.
What is the SMILES notation for 9a-hydroxy-3,4a,5-trimethyl-4,7-dihydrobenzo[f][1]benzofuran-2,8-dione?
The canonical SMILES for 9a-hydroxy-3,4a,5-trimethyl-4,7-dihydrobenzo[f][1]benzofuran-2,8-dione is CC1=CCC(=O)C2=CC3(O)OC(=O)C(C)=C3CC12C.
What is the InChIKey of 9a-hydroxy-3,4a,5-trimethyl-4,7-dihydrobenzo[f][1]benzofuran-2,8-dione?
The InChIKey is JBAINTSOJBDJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-8-4-5-12(16)11-7-15(18)10(6-14(8,11)3)9(2)13(17)19-15/h4,7,18H,5-6H2,1-3H3.
What are the key properties of 9a-hydroxy-3,4a,5-trimethyl-4,7-dihydrobenzo[f][1]benzofuran-2,8-dione?
9a-hydroxy-3,4a,5-trimethyl-4,7-dihydrobenzo[f][1]benzofuran-2,8-dione has a molecular weight of 260.29 g/mol, XLogP of 1.80, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9a-hydroxy-3,4a,5-trimethyl-4,7-dihydrobenzo[f][1]benzofuran-2,8-dione is sourced from PubChem (CID 162845275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).