(9a-hydroxy-3,5,8a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl) acetate

C17H22O5 — CID 78173140

IUPAC(9a-hydroxy-3,5,8a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl) acetate
SMILESCC(=O)OC1CC=C(C)C2CC3=C(C)C(=O)OC3(O)CC12C
InChIInChI=1S/C17H22O5/c1-9-5-6-14(21-11(3)18)16(4)8-17(20)13(7-12(9)16)10(2)15(19)22-17/h5,12,14,20H,6-8H2,1-4H3
InChIKeyGGOAIQOGIKLZRJ-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.25
Rot. Bonds1

About (9a-hydroxy-3,5,8a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl) acetate

(9a-hydroxy-3,5,8a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl) acetate (PubChem CID 78173140) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is (9a-hydroxy-3,5,8a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl) acetate.

Molecular Properties

Compound Name(9a-hydroxy-3,5,8a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl) acetate
PubChem CID78173140
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name(9a-hydroxy-3,5,8a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl) acetate
SMILESCC(=O)OC1CC=C(C)C2CC3=C(C)C(=O)OC3(O)CC12C
InChIInChI=1S/C17H22O5/c1-9-5-6-14(21-11(3)18)16(4)8-17(20)13(7-12(9)16)10(2)15(19)22-17/h5,12,14,20H,6-8H2,1-4H3
InChIKeyGGOAIQOGIKLZRJ-UHFFFAOYSA-N
XLogP2.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4aS,8R,8aR,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl] acetate
CID 14258972
[(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
[(4aS,8S,8aR,9aS)-3,5,8a-trimethyl-2-oxo-4,4a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-8-yl] acetate
CID 122367736
[(8R)-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl] acetate
CID 91748551
(3a,7-dimethyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-4-yl) acetate
CID 4135982
[(4aR,8aS,9aS)-9a-hydroxy-3,8a-dimethyl-2-oxo-4a,9-dihydro-4H-benzo[f][1]benzofuran-5-yl]methyl acetate
CID 163099903
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
(4R,8R,8aR)-4,8,9a-trihydroxy-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 102597496
(8aS,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,9-tetrahydrobenzo[f][1]benzofuran-2-one
CID 171669711
[(3aS,5aS,6S,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] acetate
CID 163014836
[(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] acetate
CID 25171948

Frequently Asked Questions

What is the IUPAC name of (9a-hydroxy-3,5,8a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl) acetate?
The IUPAC name of (9a-hydroxy-3,5,8a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl) acetate (CID 78173140) is (9a-hydroxy-3,5,8a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl) acetate.
What is the SMILES notation for (9a-hydroxy-3,5,8a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl) acetate?
The canonical SMILES for (9a-hydroxy-3,5,8a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl) acetate is CC(=O)OC1CC=C(C)C2CC3=C(C)C(=O)OC3(O)CC12C.
What is the InChIKey of (9a-hydroxy-3,5,8a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl) acetate?
The InChIKey is GGOAIQOGIKLZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-9-5-6-14(21-11(3)18)16(4)8-17(20)13(7-12(9)16)10(2)15(19)22-17/h5,12,14,20H,6-8H2,1-4H3.
What are the key properties of (9a-hydroxy-3,5,8a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl) acetate?
(9a-hydroxy-3,5,8a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl) acetate has a molecular weight of 306.36 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9a-hydroxy-3,5,8a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl) acetate is sourced from PubChem (CID 78173140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).