(4aR,5S)-3,4a,5-trimethyl-5,6-dihydro-4H-benzo[f][1]benzofuran-2,7-dione

C15H16O3 — CID 15383533

IUPAC(4aR,5S)-3,4a,5-trimethyl-5,6-dihydro-4H-benzo[f][1]benzofuran-2,7-dione
SMILESCC1=C2C[C@@]3(C)C(=CC(=O)C[C@@H]3C)C=C2OC1=O
InChIInChI=1S/C15H16O3/c1-8-4-11(16)5-10-6-13-12(7-15(8,10)3)9(2)14(17)18-13/h5-6,8H,4,7H2,1-3H3/t8-,15+/m0/s1
InChIKeyUUHIOHRKWZKCRA-VXJOIVPMSA-N
MW244.29 g/mol
LogP2.69
Rot. Bonds

About (4aR,5S)-3,4a,5-trimethyl-5,6-dihydro-4H-benzo[f][1]benzofuran-2,7-dione

(4aR,5S)-3,4a,5-trimethyl-5,6-dihydro-4H-benzo[f][1]benzofuran-2,7-dione (PubChem CID 15383533) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (4aR,5S)-3,4a,5-trimethyl-5,6-dihydro-4H-benzo[f][1]benzofuran-2,7-dione.

Molecular Properties

Compound Name(4aR,5S)-3,4a,5-trimethyl-5,6-dihydro-4H-benzo[f][1]benzofuran-2,7-dione
PubChem CID15383533
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(4aR,5S)-3,4a,5-trimethyl-5,6-dihydro-4H-benzo[f][1]benzofuran-2,7-dione
SMILESCC1=C2C[C@@]3(C)C(=CC(=O)C[C@@H]3C)C=C2OC1=O
InChIInChI=1S/C15H16O3/c1-8-4-11(16)5-10-6-13-12(7-15(8,10)3)9(2)14(17)18-13/h5-6,8H,4,7H2,1-3H3/t8-,15+/m0/s1
InChIKeyUUHIOHRKWZKCRA-VXJOIVPMSA-N
XLogP2.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,5S)-3,4a,5-trimethyl-5,6-dihydro-4H-benzo[f][1]benzofuran-2,7-dione with MolForge

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Related Compounds

Atractylenolide I
CID 5321018
Triptoquinonide
CID 330544
Atractylenolide I [M+H]+
CID 14448072
NCGC00380444-01_C16H20O3_2-Naphthaleneacetic acid, 1,2,3,7,8,8a-hexahydro-8,8a-dimethyl-alpha-methylene-7-oxo-, methyl ester, (2R,8R,8aR)-
CID 15699298
(4aR,5S)-3,4a-Dimethyl-2-oxo-2,4,4a,5,6,7-hexahydro-naphtho[2,3-b]furan-5-carboxylic acid
CID 477028
methyl (4R,4aR,6aS,7R,11aR,11bR)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate
CID 118722628
Acremeremophilane N
CID 132520168
[(4aR,5R,6S,7R)-3,4a,5,7-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 9972159
(4aR*,5R*,6S*)-6-Acetoxy-4a,5,6,7-tetrahydro-3,4a,5-trimethylnaphtho[2,3-b]furan-2(4H)-one
CID 10517454
[(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 15896038
[(4R,4aR,5R,6S)-3,4,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 15896040
(4aR,5S)-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one
CID 10059741

Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-3,4a,5-trimethyl-5,6-dihydro-4H-benzo[f][1]benzofuran-2,7-dione?
The IUPAC name of (4aR,5S)-3,4a,5-trimethyl-5,6-dihydro-4H-benzo[f][1]benzofuran-2,7-dione (CID 15383533) is (4aR,5S)-3,4a,5-trimethyl-5,6-dihydro-4H-benzo[f][1]benzofuran-2,7-dione.
What is the SMILES notation for (4aR,5S)-3,4a,5-trimethyl-5,6-dihydro-4H-benzo[f][1]benzofuran-2,7-dione?
The canonical SMILES for (4aR,5S)-3,4a,5-trimethyl-5,6-dihydro-4H-benzo[f][1]benzofuran-2,7-dione is CC1=C2C[C@@]3(C)C(=CC(=O)C[C@@H]3C)C=C2OC1=O.
What is the InChIKey of (4aR,5S)-3,4a,5-trimethyl-5,6-dihydro-4H-benzo[f][1]benzofuran-2,7-dione?
The InChIKey is UUHIOHRKWZKCRA-VXJOIVPMSA-N. The full InChI is InChI=1S/C15H16O3/c1-8-4-11(16)5-10-6-13-12(7-15(8,10)3)9(2)14(17)18-13/h5-6,8H,4,7H2,1-3H3/t8-,15+/m0/s1.
What are the key properties of (4aR,5S)-3,4a,5-trimethyl-5,6-dihydro-4H-benzo[f][1]benzofuran-2,7-dione?
(4aR,5S)-3,4a,5-trimethyl-5,6-dihydro-4H-benzo[f][1]benzofuran-2,7-dione has a molecular weight of 244.29 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-3,4a,5-trimethyl-5,6-dihydro-4H-benzo[f][1]benzofuran-2,7-dione is sourced from PubChem (CID 15383533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).