[(4aR,8aS,9aS)-9a-hydroxy-3,8a-dimethyl-2-oxo-4a,9-dihydro-4H-benzo[f][1]benzofuran-5-yl]methyl acetate

C17H20O5 — CID 163099903

IUPAC[(4aR,8aS,9aS)-9a-hydroxy-3,8a-dimethyl-2-oxo-4a,9-dihydro-4H-benzo[f][1]benzofuran-5-yl]methyl acetate
SMILESCC(=O)OCC1=CC=C[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12
InChIInChI=1S/C17H20O5/c1-10-13-7-14-12(8-21-11(2)18)5-4-6-16(14,3)9-17(13,20)22-15(10)19/h4-6,14,20H,7-9H2,1-3H3/t14-,16+,17-/m0/s1
InChIKeyFFTQSQSHAAHCFV-UAGQMJEPSA-N
MW304.34 g/mol
LogP2.02
Rot. Bonds2

About [(4aR,8aS,9aS)-9a-hydroxy-3,8a-dimethyl-2-oxo-4a,9-dihydro-4H-benzo[f][1]benzofuran-5-yl]methyl acetate

[(4aR,8aS,9aS)-9a-hydroxy-3,8a-dimethyl-2-oxo-4a,9-dihydro-4H-benzo[f][1]benzofuran-5-yl]methyl acetate (PubChem CID 163099903) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is [(4aR,8aS,9aS)-9a-hydroxy-3,8a-dimethyl-2-oxo-4a,9-dihydro-4H-benzo[f][1]benzofuran-5-yl]methyl acetate.

Molecular Properties

Compound Name[(4aR,8aS,9aS)-9a-hydroxy-3,8a-dimethyl-2-oxo-4a,9-dihydro-4H-benzo[f][1]benzofuran-5-yl]methyl acetate
PubChem CID163099903
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name[(4aR,8aS,9aS)-9a-hydroxy-3,8a-dimethyl-2-oxo-4a,9-dihydro-4H-benzo[f][1]benzofuran-5-yl]methyl acetate
SMILESCC(=O)OCC1=CC=C[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12
InChIInChI=1S/C17H20O5/c1-10-13-7-14-12(8-21-11(2)18)5-4-6-16(14,3)9-17(13,20)22-15(10)19/h4-6,14,20H,7-9H2,1-3H3/t14-,16+,17-/m0/s1
InChIKeyFFTQSQSHAAHCFV-UAGQMJEPSA-N
XLogP2.02
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS,9aS)-9a-hydroxy-3,8a-dimethyl-2-oxo-4a,9-dihydro-4H-benzo[f][1]benzofuran-5-yl]methyl acetate?
The IUPAC name of [(4aR,8aS,9aS)-9a-hydroxy-3,8a-dimethyl-2-oxo-4a,9-dihydro-4H-benzo[f][1]benzofuran-5-yl]methyl acetate (CID 163099903) is [(4aR,8aS,9aS)-9a-hydroxy-3,8a-dimethyl-2-oxo-4a,9-dihydro-4H-benzo[f][1]benzofuran-5-yl]methyl acetate.
What is the SMILES notation for [(4aR,8aS,9aS)-9a-hydroxy-3,8a-dimethyl-2-oxo-4a,9-dihydro-4H-benzo[f][1]benzofuran-5-yl]methyl acetate?
The canonical SMILES for [(4aR,8aS,9aS)-9a-hydroxy-3,8a-dimethyl-2-oxo-4a,9-dihydro-4H-benzo[f][1]benzofuran-5-yl]methyl acetate is CC(=O)OCC1=CC=C[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12.
What is the InChIKey of [(4aR,8aS,9aS)-9a-hydroxy-3,8a-dimethyl-2-oxo-4a,9-dihydro-4H-benzo[f][1]benzofuran-5-yl]methyl acetate?
The InChIKey is FFTQSQSHAAHCFV-UAGQMJEPSA-N. The full InChI is InChI=1S/C17H20O5/c1-10-13-7-14-12(8-21-11(2)18)5-4-6-16(14,3)9-17(13,20)22-15(10)19/h4-6,14,20H,7-9H2,1-3H3/t14-,16+,17-/m0/s1.
What are the key properties of [(4aR,8aS,9aS)-9a-hydroxy-3,8a-dimethyl-2-oxo-4a,9-dihydro-4H-benzo[f][1]benzofuran-5-yl]methyl acetate?
[(4aR,8aS,9aS)-9a-hydroxy-3,8a-dimethyl-2-oxo-4a,9-dihydro-4H-benzo[f][1]benzofuran-5-yl]methyl acetate has a molecular weight of 304.34 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS,9aS)-9a-hydroxy-3,8a-dimethyl-2-oxo-4a,9-dihydro-4H-benzo[f][1]benzofuran-5-yl]methyl acetate is sourced from PubChem (CID 163099903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).