[(4aR,5R,6R)-3,4a,5-trimethyl-2,7-dioxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] acetate

C17H18O5 — CID 132520168

IUPAC[(4aR,5R,6R)-3,4a,5-trimethyl-2,7-dioxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)C=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@H]1C
InChIInChI=1S/C17H18O5/c1-8-12-7-17(4)9(2)15(21-10(3)18)13(19)5-11(17)6-14(12)22-16(8)20/h5-6,9,15H,7H2,1-4H3/t9-,15+,17+/m0/s1
InChIKeyZSXBMZOJKHRUNI-ABROLUODSA-N
MW302.33 g/mol
LogP2.23
Rot. Bonds1

About [(4aR,5R,6R)-3,4a,5-trimethyl-2,7-dioxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] acetate

[(4aR,5R,6R)-3,4a,5-trimethyl-2,7-dioxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] acetate (PubChem CID 132520168) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is [(4aR,5R,6R)-3,4a,5-trimethyl-2,7-dioxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] acetate.

Molecular Properties

Compound Name[(4aR,5R,6R)-3,4a,5-trimethyl-2,7-dioxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] acetate
PubChem CID132520168
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name[(4aR,5R,6R)-3,4a,5-trimethyl-2,7-dioxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)C=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@H]1C
InChIInChI=1S/C17H18O5/c1-8-12-7-17(4)9(2)15(21-10(3)18)13(19)5-11(17)6-14(12)22-16(8)20/h5-6,9,15H,7H2,1-4H3/t9-,15+,17+/m0/s1
InChIKeyZSXBMZOJKHRUNI-ABROLUODSA-N
XLogP2.23
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4aR,5R,6R)-3,4a,5-trimethyl-2,7-dioxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] acetate?
The IUPAC name of [(4aR,5R,6R)-3,4a,5-trimethyl-2,7-dioxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] acetate (CID 132520168) is [(4aR,5R,6R)-3,4a,5-trimethyl-2,7-dioxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] acetate.
What is the SMILES notation for [(4aR,5R,6R)-3,4a,5-trimethyl-2,7-dioxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] acetate?
The canonical SMILES for [(4aR,5R,6R)-3,4a,5-trimethyl-2,7-dioxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] acetate is CC(=O)O[C@H]1C(=O)C=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@H]1C.
What is the InChIKey of [(4aR,5R,6R)-3,4a,5-trimethyl-2,7-dioxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] acetate?
The InChIKey is ZSXBMZOJKHRUNI-ABROLUODSA-N. The full InChI is InChI=1S/C17H18O5/c1-8-12-7-17(4)9(2)15(21-10(3)18)13(19)5-11(17)6-14(12)22-16(8)20/h5-6,9,15H,7H2,1-4H3/t9-,15+,17+/m0/s1.
What are the key properties of [(4aR,5R,6R)-3,4a,5-trimethyl-2,7-dioxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] acetate?
[(4aR,5R,6R)-3,4a,5-trimethyl-2,7-dioxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] acetate has a molecular weight of 302.33 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5R,6R)-3,4a,5-trimethyl-2,7-dioxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] acetate is sourced from PubChem (CID 132520168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).