[(4aS,5R,6S)-5-methoxy-3,4a-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate

C17H20O5 — CID 15896036

IUPAC[(4aS,5R,6S)-5-methoxy-3,4a-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
SMILESCO[C@H]1[C@@H](OC(C)=O)CC=C2C=C3OC(=O)C(C)=C3C[C@@]21C
InChIInChI=1S/C17H20O5/c1-9-12-8-17(3)11(7-14(12)22-16(9)19)5-6-13(15(17)20-4)21-10(2)18/h5,7,13,15H,6,8H2,1-4H3/t13-,15-,17-/m0/s1
InChIKeyHJPLMTGSIFYQHV-QRTARXTBSA-N
MW304.34 g/mol
LogP2.43
Rot. Bonds2

About [(4aS,5R,6S)-5-methoxy-3,4a-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate

[(4aS,5R,6S)-5-methoxy-3,4a-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate (PubChem CID 15896036) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is [(4aS,5R,6S)-5-methoxy-3,4a-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate.

Molecular Properties

Compound Name[(4aS,5R,6S)-5-methoxy-3,4a-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
PubChem CID15896036
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name[(4aS,5R,6S)-5-methoxy-3,4a-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
SMILESCO[C@H]1[C@@H](OC(C)=O)CC=C2C=C3OC(=O)C(C)=C3C[C@@]21C
InChIInChI=1S/C17H20O5/c1-9-12-8-17(3)11(7-14(12)22-16(9)19)5-6-13(15(17)20-4)21-10(2)18/h5,7,13,15H,6,8H2,1-4H3/t13-,15-,17-/m0/s1
InChIKeyHJPLMTGSIFYQHV-QRTARXTBSA-N
XLogP2.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4aS,5R,6S)-5-methoxy-3,4a-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate?
The IUPAC name of [(4aS,5R,6S)-5-methoxy-3,4a-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate (CID 15896036) is [(4aS,5R,6S)-5-methoxy-3,4a-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate.
What is the SMILES notation for [(4aS,5R,6S)-5-methoxy-3,4a-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate?
The canonical SMILES for [(4aS,5R,6S)-5-methoxy-3,4a-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate is CO[C@H]1[C@@H](OC(C)=O)CC=C2C=C3OC(=O)C(C)=C3C[C@@]21C.
What is the InChIKey of [(4aS,5R,6S)-5-methoxy-3,4a-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate?
The InChIKey is HJPLMTGSIFYQHV-QRTARXTBSA-N. The full InChI is InChI=1S/C17H20O5/c1-9-12-8-17(3)11(7-14(12)22-16(9)19)5-6-13(15(17)20-4)21-10(2)18/h5,7,13,15H,6,8H2,1-4H3/t13-,15-,17-/m0/s1.
What are the key properties of [(4aS,5R,6S)-5-methoxy-3,4a-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate?
[(4aS,5R,6S)-5-methoxy-3,4a-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate has a molecular weight of 304.34 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5R,6S)-5-methoxy-3,4a-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate is sourced from PubChem (CID 15896036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).