[(4aR,5R,6S)-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate

C16H18O4 — CID 15896039

IUPAC[(4aR,5R,6S)-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
SMILESCC(=O)O[C@H]1CC=C2C=C3OC(=O)C=C3C[C@]2(C)[C@H]1C
InChIInChI=1S/C16H18O4/c1-9-13(19-10(2)17)5-4-12-7-14-11(6-15(18)20-14)8-16(9,12)3/h4,6-7,9,13H,5,8H2,1-3H3/t9-,13-,16+/m0/s1
InChIKeyAWSBDWXEMDMGSR-UOWOHEGISA-N
MW274.32 g/mol
LogP2.66
Rot. Bonds1

About [(4aR,5R,6S)-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate

[(4aR,5R,6S)-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate (PubChem CID 15896039) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is [(4aR,5R,6S)-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate.

Molecular Properties

Compound Name[(4aR,5R,6S)-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
PubChem CID15896039
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name[(4aR,5R,6S)-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
SMILESCC(=O)O[C@H]1CC=C2C=C3OC(=O)C=C3C[C@]2(C)[C@H]1C
InChIInChI=1S/C16H18O4/c1-9-13(19-10(2)17)5-4-12-7-14-11(6-15(18)20-14)8-16(9,12)3/h4,6-7,9,13H,5,8H2,1-3H3/t9-,13-,16+/m0/s1
InChIKeyAWSBDWXEMDMGSR-UOWOHEGISA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4aR,5R,6S)-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate?
The IUPAC name of [(4aR,5R,6S)-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate (CID 15896039) is [(4aR,5R,6S)-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate.
What is the SMILES notation for [(4aR,5R,6S)-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate?
The canonical SMILES for [(4aR,5R,6S)-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate is CC(=O)O[C@H]1CC=C2C=C3OC(=O)C=C3C[C@]2(C)[C@H]1C.
What is the InChIKey of [(4aR,5R,6S)-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate?
The InChIKey is AWSBDWXEMDMGSR-UOWOHEGISA-N. The full InChI is InChI=1S/C16H18O4/c1-9-13(19-10(2)17)5-4-12-7-14-11(6-15(18)20-14)8-16(9,12)3/h4,6-7,9,13H,5,8H2,1-3H3/t9-,13-,16+/m0/s1.
What are the key properties of [(4aR,5R,6S)-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate?
[(4aR,5R,6S)-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate has a molecular weight of 274.32 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5R,6S)-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate is sourced from PubChem (CID 15896039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).