(9-hydroxy-3,5a,9-trimethyl-2,6-dioxo-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) acetate

C17H22O6 — CID 163036288

IUPAC(9-hydroxy-3,5a,9-trimethyl-2,6-dioxo-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) acetate
SMILESCC(=O)OC1CC2(C)C(=O)C=CC(C)(O)C2C2OC(=O)C(C)C12
InChIInChI=1S/C17H22O6/c1-8-12-10(22-9(2)18)7-16(3)11(19)5-6-17(4,21)14(16)13(12)23-15(8)20/h5-6,8,10,12-14,21H,7H2,1-4H3
InChIKeyYFKOMLOLNDFZBJ-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.01
Rot. Bonds1

About (9-hydroxy-3,5a,9-trimethyl-2,6-dioxo-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) acetate

(9-hydroxy-3,5a,9-trimethyl-2,6-dioxo-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) acetate (PubChem CID 163036288) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is (9-hydroxy-3,5a,9-trimethyl-2,6-dioxo-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) acetate.

Molecular Properties

Compound Name(9-hydroxy-3,5a,9-trimethyl-2,6-dioxo-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) acetate
PubChem CID163036288
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name(9-hydroxy-3,5a,9-trimethyl-2,6-dioxo-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) acetate
SMILESCC(=O)OC1CC2(C)C(=O)C=CC(C)(O)C2C2OC(=O)C(C)C12
InChIInChI=1S/C17H22O6/c1-8-12-10(22-9(2)18)7-16(3)11(19)5-6-17(4,21)14(16)13(12)23-15(8)20/h5-6,8,10,12-14,21H,7H2,1-4H3
InChIKeyYFKOMLOLNDFZBJ-UHFFFAOYSA-N
XLogP1.01
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl) acetate
CID 14396711
[(9R)-9-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate
CID 171036244
(2-hydroxy-2,6,11-trimethyl-7-oxo-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-4-yl) acetate
CID 3438129
(3R,3aR,5aS,9S,9aR,9bR)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione
CID 133121292
(3S,3aR,5aR,9R,9aS,9bR)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione
CID 638222
(6,6a,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 2-methylpropanoate
CID 163025255
[(3S,3aR,4S,6R,6aS,9R,9aS,9bS)-6,6a,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate
CID 162842696
[(3S,3aR,4R,6R,6aR,8S,9S,9aS,9bS)-8-acetyloxy-6a-fluoro-6,9-dihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate
CID 23256397
(4-acetyloxy-8-hydroxy-1,5,8-trimethyl-2-oxo-1,3a,4,8a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylbut-2-enoate
CID 162941413
(3aR,4S,5aR,9R,9aS,9bS)-4,9-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-2,6-dione
CID 162884076
(9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl) 2-methylbutanoate
CID 162917722
[(3S,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate
CID 139292029

Frequently Asked Questions

What is the IUPAC name of (9-hydroxy-3,5a,9-trimethyl-2,6-dioxo-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) acetate?
The IUPAC name of (9-hydroxy-3,5a,9-trimethyl-2,6-dioxo-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) acetate (CID 163036288) is (9-hydroxy-3,5a,9-trimethyl-2,6-dioxo-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) acetate.
What is the SMILES notation for (9-hydroxy-3,5a,9-trimethyl-2,6-dioxo-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) acetate?
The canonical SMILES for (9-hydroxy-3,5a,9-trimethyl-2,6-dioxo-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) acetate is CC(=O)OC1CC2(C)C(=O)C=CC(C)(O)C2C2OC(=O)C(C)C12.
What is the InChIKey of (9-hydroxy-3,5a,9-trimethyl-2,6-dioxo-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) acetate?
The InChIKey is YFKOMLOLNDFZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6/c1-8-12-10(22-9(2)18)7-16(3)11(19)5-6-17(4,21)14(16)13(12)23-15(8)20/h5-6,8,10,12-14,21H,7H2,1-4H3.
What are the key properties of (9-hydroxy-3,5a,9-trimethyl-2,6-dioxo-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) acetate?
(9-hydroxy-3,5a,9-trimethyl-2,6-dioxo-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) acetate has a molecular weight of 322.36 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-hydroxy-3,5a,9-trimethyl-2,6-dioxo-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) acetate is sourced from PubChem (CID 163036288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).