[1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate

C22H30O4 — CID 85282816

IUPAC[1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate
SMILESCC(=O)OCC1(CCc2ccoc2)C(C)CCC2(C)C(C)=CC(=O)CC21
InChIInChI=1S/C22H30O4/c1-15-5-8-21(4)16(2)11-19(24)12-20(21)22(15,14-26-17(3)23)9-6-18-7-10-25-13-18/h7,10-11,13,15,20H,5-6,8-9,12,14H2,1-4H3
InChIKeyXMTAIXFAMJUEAK-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.73
Rot. Bonds5

About [1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate

[1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate (PubChem CID 85282816) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is [1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate
PubChem CID85282816
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name[1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate
SMILESCC(=O)OCC1(CCc2ccoc2)C(C)CCC2(C)C(C)=CC(=O)CC21
InChIInChI=1S/C22H30O4/c1-15-5-8-21(4)16(2)11-19(24)12-20(21)22(15,14-26-17(3)23)9-6-18-7-10-25-13-18/h7,10-11,13,15,20H,5-6,8-9,12,14H2,1-4H3
InChIKeyXMTAIXFAMJUEAK-UHFFFAOYSA-N
XLogP4.73
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2R,4aR)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate
CID 10832263
(4aR,7R,8R)-8-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-4,4a,7-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 10734211
[3,4-diacetyloxy-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate
CID 162844116
(1S,6R,7R,13R)-7-[2-(furan-3-yl)ethyl]-2,13-dimethyl-9-oxatricyclo[5.3.3.01,6]tridec-2-ene-4,10-dione
CID 11232710
[(1R,2S,4aS,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalen-1-yl]methyl acetate
CID 162932964
methyl (1R,2R,4aS,8aS)-4a-formyl-1-[2-(furan-3-yl)ethyl]-2,5-dimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalene-1-carboxylate
CID 14588304
[(4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 162998921
[(4R,4aS,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-7,8-dimethyl-5-oxospiro[1,2,3,6,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 11717723
(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
[6,7-diacetyloxy-4-[2-(furan-3-yl)ethyl]-5,7a,7b-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-4-yl]methyl acetate
CID 163036168
[(4R,5S,5aS,6R,7R,9aR)-5-[2-(furan-3-yl)ethyl]-4,5-dimethyl-2-oxospiro[4,5a,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-7,2'-oxirane]-6-yl]methyl acetate
CID 90662157
3-[2-[(1R,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]furan
CID 132987739

Frequently Asked Questions

What is the IUPAC name of [1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate?
The IUPAC name of [1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate (CID 85282816) is [1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate.
What is the SMILES notation for [1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate?
The canonical SMILES for [1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate is CC(=O)OCC1(CCc2ccoc2)C(C)CCC2(C)C(C)=CC(=O)CC21.
What is the InChIKey of [1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate?
The InChIKey is XMTAIXFAMJUEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c1-15-5-8-21(4)16(2)11-19(24)12-20(21)22(15,14-26-17(3)23)9-6-18-7-10-25-13-18/h7,10-11,13,15,20H,5-6,8-9,12,14H2,1-4H3.
What are the key properties of [1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate?
[1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate has a molecular weight of 358.48 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate is sourced from PubChem (CID 85282816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).