[(4aS,8S,8aR,9aS)-3,5,8a-trimethyl-2-oxo-4,4a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-8-yl] acetate

C17H22O4 — CID 122367736

IUPAC[(4aS,8S,8aR,9aS)-3,5,8a-trimethyl-2-oxo-4,4a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-8-yl] acetate
SMILESCC(=O)O[C@H]1CC=C(C)[C@@H]2CC3=C(C)C(=O)O[C@H]3C[C@@]12C
InChIInChI=1S/C17H22O4/c1-9-5-6-15(20-11(3)18)17(4)8-14-12(7-13(9)17)10(2)16(19)21-14/h5,13-15H,6-8H2,1-4H3/t13-,14-,15-,17+/m0/s1
InChIKeyWULQGBINMZBNFJ-QBYUYEEZSA-N
MW290.36 g/mol
LogP2.93
Rot. Bonds1

About [(4aS,8S,8aR,9aS)-3,5,8a-trimethyl-2-oxo-4,4a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-8-yl] acetate

[(4aS,8S,8aR,9aS)-3,5,8a-trimethyl-2-oxo-4,4a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-8-yl] acetate (PubChem CID 122367736) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(4aS,8S,8aR,9aS)-3,5,8a-trimethyl-2-oxo-4,4a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-8-yl] acetate.

Molecular Properties

Compound Name[(4aS,8S,8aR,9aS)-3,5,8a-trimethyl-2-oxo-4,4a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-8-yl] acetate
PubChem CID122367736
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[(4aS,8S,8aR,9aS)-3,5,8a-trimethyl-2-oxo-4,4a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-8-yl] acetate
SMILESCC(=O)O[C@H]1CC=C(C)[C@@H]2CC3=C(C)C(=O)O[C@H]3C[C@@]12C
InChIInChI=1S/C17H22O4/c1-9-5-6-15(20-11(3)18)17(4)8-14-12(7-13(9)17)10(2)16(19)21-14/h5,13-15H,6-8H2,1-4H3/t13-,14-,15-,17+/m0/s1
InChIKeyWULQGBINMZBNFJ-QBYUYEEZSA-N
XLogP2.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4aS,8S,8aR,9aS)-3,5,8a-trimethyl-2-oxo-4,4a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-8-yl] acetate with MolForge

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Related Compounds

[(3aS,5R,5aR,8aR)-1,5,8-trimethyl-2-oxo-3a,4,5a,6,8a,9-hexahydroazuleno[6,7-b]furan-5-yl] acetate
CID 10827360
(9a-hydroxy-3,5,8a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl) acetate
CID 78173140
5-hydroxy-1,5,8-trimethyl-3a,4,5a,6,8a,9-hexahydroazuleno[6,5-b]furan-2-one
CID 85256299
(3aS,5R,5aR,8aR)-5-hydroxy-1,5,8-trimethyl-3a,4,5a,6,8a,9-hexahydroazuleno[6,5-b]furan-2-one
CID 10753082
[(8R)-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl] acetate
CID 91748551
[(1S,7S,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] benzoate
CID 162877670
(4aR,8S,8aR,9aS)-8-hydroxy-3,8a-dimethyl-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,5-dione
CID 71573616
(3a,7-dimethyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-4-yl) acetate
CID 4135982
(4aR,8R,8aR,9aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 51692910
(4aR,8S,8aR,9aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 51692908
[(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
(3,8a-dimethyl-2-oxo-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-5-yl)methyl acetate
CID 85291644

Frequently Asked Questions

What is the IUPAC name of [(4aS,8S,8aR,9aS)-3,5,8a-trimethyl-2-oxo-4,4a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-8-yl] acetate?
The IUPAC name of [(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) is [(4aS,8S,8aR,9aS)-3,5,8a-trimethyl-2-oxo-4,4a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-8-yl] acetate.
What is the SMILES notation for [(4aS,8S,8aR,9aS)-3,5,8a-trimethyl-2-oxo-4,4a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-8-yl] acetate?
The canonical SMILES for [(4aS,8S,8aR,9aS)-3,5,8a-trimethyl-2-oxo-4,4a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-8-yl] acetate is CC(=O)O[C@H]1CC=C(C)[C@@H]2CC3=C(C)C(=O)O[C@H]3C[C@@]12C.
What is the InChIKey of [(4aS,8S,8aR,9aS)-3,5,8a-trimethyl-2-oxo-4,4a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-8-yl] acetate?
The InChIKey is WULQGBINMZBNFJ-QBYUYEEZSA-N. The full InChI is InChI=1S/C17H22O4/c1-9-5-6-15(20-11(3)18)17(4)8-14-12(7-13(9)17)10(2)16(19)21-14/h5,13-15H,6-8H2,1-4H3/t13-,14-,15-,17+/m0/s1.
What are the key properties of [(4aS,8S,8aR,9aS)-3,5,8a-trimethyl-2-oxo-4,4a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-8-yl] acetate?
[(4aS,8S,8aR,9aS)-3,5,8a-trimethyl-2-oxo-4,4a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-8-yl] acetate has a molecular weight of 290.36 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8S,8aR,9aS)-3,5,8a-trimethyl-2-oxo-4,4a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-8-yl] acetate is sourced from PubChem (CID 122367736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).