(3aR,4aR,8aR,9aR)-8a-methyl-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,5-dione

C13H18O3 — CID 10889494

IUPAC(3aR,4aR,8aR,9aR)-8a-methyl-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,5-dione
SMILESC[C@]12CCCC(=O)[C@@H]1C[C@@H]1CC(=O)O[C@@H]1C2
InChIInChI=1S/C13H18O3/c1-13-4-2-3-10(14)9(13)5-8-6-12(15)16-11(8)7-13/h8-9,11H,2-7H2,1H3/t8-,9+,11-,13-/m1/s1
InChIKeyPJSXWGRBQPZVIK-INTNWOOBSA-N
MW222.28 g/mol
LogP2.09
Rot. Bonds

About (3aR,4aR,8aR,9aR)-8a-methyl-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,5-dione

(3aR,4aR,8aR,9aR)-8a-methyl-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,5-dione (PubChem CID 10889494) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (3aR,4aR,8aR,9aR)-8a-methyl-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,5-dione.

Molecular Properties

Compound Name(3aR,4aR,8aR,9aR)-8a-methyl-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,5-dione
PubChem CID10889494
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(3aR,4aR,8aR,9aR)-8a-methyl-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,5-dione
SMILESC[C@]12CCCC(=O)[C@@H]1C[C@@H]1CC(=O)O[C@@H]1C2
InChIInChI=1S/C13H18O3/c1-13-4-2-3-10(14)9(13)5-8-6-12(15)16-11(8)7-13/h8-9,11H,2-7H2,1H3/t8-,9+,11-,13-/m1/s1
InChIKeyPJSXWGRBQPZVIK-INTNWOOBSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,4aR,8aR,9aR)-8a-methyl-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,5-dione with MolForge

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Related Compounds

(3aS,7aS)-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2,7-dione
CID 131019876
(3R,3aR,4aS,8aS,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 162923993
(3aS,4aR,9aS)-4a-methyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 146847241
(2'R,3aR,4aS,8aR,9aR)-2',8a-dimethyl-5-methylidenespiro[3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3,1'-cyclopropane]-2-one
CID 11108081
3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11665410
(4aR,8aS)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one
CID 22843968
(3aR,4aS,5S,5aR,6aR)-5a-methyl-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one
CID 11085783
8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-one
CID 175795702
5,6-dihydroxy-6-methyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 130142453
3-methyl-3-(2-oxocyclohexyl)cyclohexan-1-one
CID 100969318
(9aR)-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]furan-2-one
CID 101268349
(3aS,7aS)-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one
CID 102042255

Frequently Asked Questions

What is the IUPAC name of (3aR,4aR,8aR,9aR)-8a-methyl-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,5-dione?
The IUPAC name of (3aR,4aR,8aR,9aR)-8a-methyl-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,5-dione (CID 10889494) is (3aR,4aR,8aR,9aR)-8a-methyl-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,5-dione.
What is the SMILES notation for (3aR,4aR,8aR,9aR)-8a-methyl-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,5-dione?
The canonical SMILES for (3aR,4aR,8aR,9aR)-8a-methyl-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,5-dione is C[C@]12CCCC(=O)[C@@H]1C[C@@H]1CC(=O)O[C@@H]1C2.
What is the InChIKey of (3aR,4aR,8aR,9aR)-8a-methyl-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,5-dione?
The InChIKey is PJSXWGRBQPZVIK-INTNWOOBSA-N. The full InChI is InChI=1S/C13H18O3/c1-13-4-2-3-10(14)9(13)5-8-6-12(15)16-11(8)7-13/h8-9,11H,2-7H2,1H3/t8-,9+,11-,13-/m1/s1.
What are the key properties of (3aR,4aR,8aR,9aR)-8a-methyl-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,5-dione?
(3aR,4aR,8aR,9aR)-8a-methyl-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,5-dione has a molecular weight of 222.28 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4aR,8aR,9aR)-8a-methyl-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,5-dione is sourced from PubChem (CID 10889494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).