(4aR,8aS)-3,8a-dimethyl-4a,5-dihydro-4H-benzo[f][1]benzofuran-2,8-dione

C14H14O3 — CID 162801011

IUPAC(4aR,8aS)-3,8a-dimethyl-4a,5-dihydro-4H-benzo[f][1]benzofuran-2,8-dione
SMILESCC1=C2C[C@H]3CC=CC(=O)[C@]3(C)C=C2OC1=O
InChIInChI=1S/C14H14O3/c1-8-10-6-9-4-3-5-12(15)14(9,2)7-11(10)17-13(8)16/h3,5,7,9H,4,6H2,1-2H3/t9-,14-/m1/s1
InChIKeyADPQFYVGJRTXKK-YMTOWFKASA-N
MW230.26 g/mol
LogP2.30
Rot. Bonds

About (4aR,8aS)-3,8a-dimethyl-4a,5-dihydro-4H-benzo[f][1]benzofuran-2,8-dione

(4aR,8aS)-3,8a-dimethyl-4a,5-dihydro-4H-benzo[f][1]benzofuran-2,8-dione (PubChem CID 162801011) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is (4aR,8aS)-3,8a-dimethyl-4a,5-dihydro-4H-benzo[f][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name(4aR,8aS)-3,8a-dimethyl-4a,5-dihydro-4H-benzo[f][1]benzofuran-2,8-dione
PubChem CID162801011
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name(4aR,8aS)-3,8a-dimethyl-4a,5-dihydro-4H-benzo[f][1]benzofuran-2,8-dione
SMILESCC1=C2C[C@H]3CC=CC(=O)[C@]3(C)C=C2OC1=O
InChIInChI=1S/C14H14O3/c1-8-10-6-9-4-3-5-12(15)14(9,2)7-11(10)17-13(8)16/h3,5,7,9H,4,6H2,1-2H3/t9-,14-/m1/s1
InChIKeyADPQFYVGJRTXKK-YMTOWFKASA-N
XLogP2.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,8aS)-3,8a-dimethyl-4a,5-dihydro-4H-benzo[f][1]benzofuran-2,8-dione with MolForge

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Related Compounds

Atractylenolide I
CID 5321018
Atractylenolide I [M+H]+
CID 14448072
(4aR,5S)-3,4a-Dimethyl-2-oxo-2,4,4a,5,6,7-hexahydro-naphtho[2,3-b]furan-5-carboxylic acid
CID 477028
(4aR,5S)-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one
CID 10059741
hiiranlactone C
CID 52912460
4,7,7-trimethyl-7,8-dihydro-2H-chromene-2,5(6H)-dione
CID 2728740
(4aS,8aR)-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 14448073
3,8a-dimethyl-5-methylidene-4a,6-dihydro-4H-benzo[f][1]benzofuran-2-one
CID 78384773
(5S,5aR,9aR)-1,5,8-trimethyl-5a,6,7,9a-tetrahydro-5H-benzo[e][1]benzofuran-2-one
CID 162789903
7,7-Dimethyl-5-oxo-5,6,7,8-tetrahydrocoumarin
CID 13516378
Eudesma-4(15),7(11),8-trien-12-olide
CID 91750166
Methyl 2-(6-ethenyl-3,6-dimethyl-2-oxo-4,5-dihydro-1-benzofuran-5-yl)prop-2-enoate
CID 14587118

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-3,8a-dimethyl-4a,5-dihydro-4H-benzo[f][1]benzofuran-2,8-dione?
The IUPAC name of (4aR,8aS)-3,8a-dimethyl-4a,5-dihydro-4H-benzo[f][1]benzofuran-2,8-dione (CID 162801011) is (4aR,8aS)-3,8a-dimethyl-4a,5-dihydro-4H-benzo[f][1]benzofuran-2,8-dione.
What is the SMILES notation for (4aR,8aS)-3,8a-dimethyl-4a,5-dihydro-4H-benzo[f][1]benzofuran-2,8-dione?
The canonical SMILES for (4aR,8aS)-3,8a-dimethyl-4a,5-dihydro-4H-benzo[f][1]benzofuran-2,8-dione is CC1=C2C[C@H]3CC=CC(=O)[C@]3(C)C=C2OC1=O.
What is the InChIKey of (4aR,8aS)-3,8a-dimethyl-4a,5-dihydro-4H-benzo[f][1]benzofuran-2,8-dione?
The InChIKey is ADPQFYVGJRTXKK-YMTOWFKASA-N. The full InChI is InChI=1S/C14H14O3/c1-8-10-6-9-4-3-5-12(15)14(9,2)7-11(10)17-13(8)16/h3,5,7,9H,4,6H2,1-2H3/t9-,14-/m1/s1.
What are the key properties of (4aR,8aS)-3,8a-dimethyl-4a,5-dihydro-4H-benzo[f][1]benzofuran-2,8-dione?
(4aR,8aS)-3,8a-dimethyl-4a,5-dihydro-4H-benzo[f][1]benzofuran-2,8-dione has a molecular weight of 230.26 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-3,8a-dimethyl-4a,5-dihydro-4H-benzo[f][1]benzofuran-2,8-dione is sourced from PubChem (CID 162801011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).