(6aR,7R,8S,10aS)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione

C20H24O4 — CID 14262615

IUPAC(6aR,7R,8S,10aS)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione
SMILESC[C@@H]1C(=O)C[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)CCc1ccoc1
InChIInChI=1S/C20H24O4/c1-13-16(21)10-20-12-24-18(22)15(20)4-3-5-17(20)19(13,2)8-6-14-7-9-23-11-14/h4,7,9,11,13,17H,3,5-6,8,10,12H2,1-2H3/t13-,17-,19+,20-/m1/s1
InChIKeyGJTVYZYQXAMSQY-VRPLWUDZSA-N
MW328.41 g/mol
LogP3.71
Rot. Bonds3

About (6aR,7R,8S,10aS)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione

(6aR,7R,8S,10aS)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione (PubChem CID 14262615) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (6aR,7R,8S,10aS)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione.

Molecular Properties

Compound Name(6aR,7R,8S,10aS)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione
PubChem CID14262615
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(6aR,7R,8S,10aS)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione
SMILESC[C@@H]1C(=O)C[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)CCc1ccoc1
InChIInChI=1S/C20H24O4/c1-13-16(21)10-20-12-24-18(22)15(20)4-3-5-17(20)19(13,2)8-6-14-7-9-23-11-14/h4,7,9,11,13,17H,3,5-6,8,10,12H2,1-2H3/t13-,17-,19+,20-/m1/s1
InChIKeyGJTVYZYQXAMSQY-VRPLWUDZSA-N
XLogP3.71
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6aR,7R,8S,10aS)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione with MolForge

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Related Compounds

7-[2-(furan-3-yl)ethyl]-9-hydroxy-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
CID 14262616
7,8-dimethyl-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione
CID 14262819
(3aS,6aR,7R,8S,10aR)-7-[2-(furan-3-yl)ethyl]-3a-hydroxy-7,8-dimethyl-6,6a,8,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione
CID 162955576
3-[2-[(1R,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]furan
CID 132987739
[(1S)-2-[(6aS,7S,8R,10aS)-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7-yl]-1-(furan-3-yl)ethyl] acetate
CID 162998456
(1S,7S,9R,10R)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-4,13-diene-3,15-dione
CID 162915943
(6aR,7R,8S,9R,10aS)-9-hydroxy-7,8-dimethyl-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
CID 162992378
[(6aR,7R,8S,9R,10aS)-7-[2-acetyloxy-2-(furan-3-yl)ethyl]-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-9-yl] acetate
CID 23786274
(4aS,5R,6R,8aS)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,8a-dicarbaldehyde
CID 162863594
[(4aS,5R,6S,8aR)-5-[2-(furan-3-yl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
CID 101289528
methyl (1R,2R,4aR,8aR)-1-[2-(furan-3-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 14262650
(4aS,5S,6R,8aR)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 7330553

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,8S,10aS)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione?
The IUPAC name of (6aR,7R,8S,10aS)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione (CID 14262615) is (6aR,7R,8S,10aS)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione.
What is the SMILES notation for (6aR,7R,8S,10aS)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione?
The canonical SMILES for (6aR,7R,8S,10aS)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione is C[C@@H]1C(=O)C[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)CCc1ccoc1.
What is the InChIKey of (6aR,7R,8S,10aS)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione?
The InChIKey is GJTVYZYQXAMSQY-VRPLWUDZSA-N. The full InChI is InChI=1S/C20H24O4/c1-13-16(21)10-20-12-24-18(22)15(20)4-3-5-17(20)19(13,2)8-6-14-7-9-23-11-14/h4,7,9,11,13,17H,3,5-6,8,10,12H2,1-2H3/t13-,17-,19+,20-/m1/s1.
What are the key properties of (6aR,7R,8S,10aS)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione?
(6aR,7R,8S,10aS)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione has a molecular weight of 328.41 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,8S,10aS)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione is sourced from PubChem (CID 14262615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).