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

C20H24O5 — CID 14262819

IUPAC7,8-dimethyl-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione
SMILESCC1C(=O)CC23COC(=O)C2=CCCC3C1(C)CCC1=CCOC1=O
InChIInChI=1S/C20H24O5/c1-12-15(21)10-20-11-25-18(23)14(20)4-3-5-16(20)19(12,2)8-6-13-7-9-24-17(13)22/h4,7,12,16H,3,5-6,8-11H2,1-2H3
InChIKeyJUGXEOXLYIYYCQ-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.74
Rot. Bonds3

About 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

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 (PubChem CID 14262819) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7,8-dimethyl-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione
PubChem CID14262819
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name7,8-dimethyl-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione
SMILESCC1C(=O)CC23COC(=O)C2=CCCC3C1(C)CCC1=CCOC1=O
InChIInChI=1S/C20H24O5/c1-12-15(21)10-20-11-25-18(23)14(20)4-3-5-16(20)19(12,2)8-6-13-7-9-24-17(13)22/h4,7,12,16H,3,5-6,8-11H2,1-2H3
InChIKeyJUGXEOXLYIYYCQ-UHFFFAOYSA-N
XLogP2.74
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

(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,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
4-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
CID 171117854
8-hydroxy-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 72776746
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
(4aS,5R,6S,8aR)-6-(hydroxymethyl)-5,8a-dimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 162882038
methyl (4aR,5S,6R,8S,8aR)-8-hydroxy-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 71731348
2,4a,5-trimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde
CID 163006416
4-[2-(1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)ethyl]-2H-furan-5-one
CID 162843032
7-(5-hydroxy-3-methylpentyl)-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
CID 162870852
(6aS,7R,8S,10aS)-8-hydroxy-7,8-dimethyl-7-[2-[(3R)-5-oxooxolan-3-yl]ethyl]-5,6,6a,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione
CID 11485268
4-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 71492248

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C(=O)CC23COC(=O)C2=CCCC3C1(C)CCC1=CCOC1=O.
What is the InChIKey of 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?
The InChIKey is JUGXEOXLYIYYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5/c1-12-15(21)10-20-11-25-18(23)14(20)4-3-5-16(20)19(12,2)8-6-13-7-9-24-17(13)22/h4,7,12,16H,3,5-6,8-11H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 344.41 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14262819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).