(3aS,5aR,8aR,8bR)-3a-methoxy-5a-methyl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one

C13H20O3 — CID 11436041

IUPAC(3aS,5aR,8aR,8bR)-3a-methoxy-5a-methyl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one
SMILESCO[C@]12CC[C@@]3(C)C(=O)CC[C@@H]3[C@H]1CCO2
InChIInChI=1S/C13H20O3/c1-12-6-7-13(15-2)10(5-8-16-13)9(12)3-4-11(12)14/h9-10H,3-8H2,1-2H3/t9-,10-,12-,13+/m1/s1
InChIKeyDFPZFSVVYSBWCL-WFFHOREQSA-N
MW224.30 g/mol
LogP2.14
Rot. Bonds1

About (3aS,5aR,8aR,8bR)-3a-methoxy-5a-methyl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one

(3aS,5aR,8aR,8bR)-3a-methoxy-5a-methyl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one (PubChem CID 11436041) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (3aS,5aR,8aR,8bR)-3a-methoxy-5a-methyl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one.

Molecular Properties

Compound Name(3aS,5aR,8aR,8bR)-3a-methoxy-5a-methyl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one
PubChem CID11436041
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(3aS,5aR,8aR,8bR)-3a-methoxy-5a-methyl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one
SMILESCO[C@]12CC[C@@]3(C)C(=O)CC[C@@H]3[C@H]1CCO2
InChIInChI=1S/C13H20O3/c1-12-6-7-13(15-2)10(5-8-16-13)9(12)3-4-11(12)14/h9-10H,3-8H2,1-2H3/t9-,10-,12-,13+/m1/s1
InChIKeyDFPZFSVVYSBWCL-WFFHOREQSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,5aR,8aR,8bR)-3a-methoxy-5a-methyl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one with MolForge

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Related Compounds

(3'aS,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one
CID 25023483
(3'aR,7'aS)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,5'-3,3a,6,7-tetrahydro-2H-indene]-1'-one
CID 10922603
(3aS,5aR,8S,8aR,8bR)-3a-methoxy-5a-methyl-8-prop-1-en-2-yl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one
CID 11448455
(3'aR,7'aS)-3'a-methylspiro[1,3-dioxolane-2,6'-2,3,4,5,7,7a-hexahydroindene]-1'-one
CID 60149232
(3'aR,7'aR)-3'a-methylspiro[1,3-dioxolane-2,6'-2,3,4,5,7,7a-hexahydroindene]-1'-one
CID 60149854
(3'R,3'aR,7'aS)-7'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one
CID 62706299
(3'S,3'aR,7'aS)-7'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one
CID 62706300
1-[(3aR,7aS)-4,4-dimethylspiro[1,2,3,5,7,7a-hexahydroindene-6,2'-1,3-dioxolane]-3a-yl]ethanone
CID 71518305
(1'aR,1'bS,5'aR,6'aS)-1'b-methylspiro[1,3-dioxolane-2,3'-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]indene]-6'-one
CID 72723104
(1'aR,1'bS,5'aS,6'aS)-1'b-methylspiro[1,3-dioxolane-2,3'-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]indene]-6'-one
CID 72724203
(3aS,5aR,8aR,8bR)-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione
CID 132821118
(3'aR,4'R,7'aR)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4,6,7-tetrahydroindene]-5'-one
CID 135019992

Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,8aR,8bR)-3a-methoxy-5a-methyl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one?
The IUPAC name of (3aS,5aR,8aR,8bR)-3a-methoxy-5a-methyl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one (CID 11436041) is (3aS,5aR,8aR,8bR)-3a-methoxy-5a-methyl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one.
What is the SMILES notation for (3aS,5aR,8aR,8bR)-3a-methoxy-5a-methyl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one?
The canonical SMILES for (3aS,5aR,8aR,8bR)-3a-methoxy-5a-methyl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one is CO[C@]12CC[C@@]3(C)C(=O)CC[C@@H]3[C@H]1CCO2.
What is the InChIKey of (3aS,5aR,8aR,8bR)-3a-methoxy-5a-methyl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one?
The InChIKey is DFPZFSVVYSBWCL-WFFHOREQSA-N. The full InChI is InChI=1S/C13H20O3/c1-12-6-7-13(15-2)10(5-8-16-13)9(12)3-4-11(12)14/h9-10H,3-8H2,1-2H3/t9-,10-,12-,13+/m1/s1.
What are the key properties of (3aS,5aR,8aR,8bR)-3a-methoxy-5a-methyl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one?
(3aS,5aR,8aR,8bR)-3a-methoxy-5a-methyl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one has a molecular weight of 224.30 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,8aR,8bR)-3a-methoxy-5a-methyl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one is sourced from PubChem (CID 11436041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).