[(3S,3aS,9bR)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-8-yl] acetate

C17H20O4 — CID 6543717

IUPAC[(3S,3aS,9bR)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-8-yl] acetate
SMILESCC(=O)Oc1cc(C)c2c(c1C)[C@@H]1OC(=O)[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C17H20O4/c1-8-7-14(20-11(4)18)10(3)15-12(8)5-6-13-9(2)17(19)21-16(13)15/h7,9,13,16H,5-6H2,1-4H3/t9-,13-,16+/m0/s1
InChIKeyZWPKGSNVVQTUMS-UOWOHEGISA-N
MW288.34 g/mol
LogP3.03
Rot. Bonds1

About [(3S,3aS,9bR)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-8-yl] acetate

[(3S,3aS,9bR)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-8-yl] acetate (PubChem CID 6543717) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is [(3S,3aS,9bR)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-8-yl] acetate.

Molecular Properties

Compound Name[(3S,3aS,9bR)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-8-yl] acetate
PubChem CID6543717
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name[(3S,3aS,9bR)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-8-yl] acetate
SMILESCC(=O)Oc1cc(C)c2c(c1C)[C@@H]1OC(=O)[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C17H20O4/c1-8-7-14(20-11(4)18)10(3)15-12(8)5-6-13-9(2)17(19)21-16(13)15/h7,9,13,16H,5-6H2,1-4H3/t9-,13-,16+/m0/s1
InChIKeyZWPKGSNVVQTUMS-UOWOHEGISA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,9bR)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-8-yl] acetate?
The IUPAC name of [(3S,3aS,9bR)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-8-yl] acetate (CID 6543717) is [(3S,3aS,9bR)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-8-yl] acetate.
What is the SMILES notation for [(3S,3aS,9bR)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-8-yl] acetate?
The canonical SMILES for [(3S,3aS,9bR)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-8-yl] acetate is CC(=O)Oc1cc(C)c2c(c1C)[C@@H]1OC(=O)[C@@H](C)[C@@H]1CC2.
What is the InChIKey of [(3S,3aS,9bR)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-8-yl] acetate?
The InChIKey is ZWPKGSNVVQTUMS-UOWOHEGISA-N. The full InChI is InChI=1S/C17H20O4/c1-8-7-14(20-11(4)18)10(3)15-12(8)5-6-13-9(2)17(19)21-16(13)15/h7,9,13,16H,5-6H2,1-4H3/t9-,13-,16+/m0/s1.
What are the key properties of [(3S,3aS,9bR)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-8-yl] acetate?
[(3S,3aS,9bR)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-8-yl] acetate has a molecular weight of 288.34 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,9bR)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-8-yl] acetate is sourced from PubChem (CID 6543717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).