4-[2-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one

C20H28O3 — CID 162859032

IUPAC4-[2-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one
SMILESCC1=CC(=O)C2C(C)(C)CCCC2(C)C1CCC1=CCOC1=O
InChIInChI=1S/C20H28O3/c1-13-12-16(21)17-19(2,3)9-5-10-20(17,4)15(13)7-6-14-8-11-23-18(14)22/h8,12,15,17H,5-7,9-11H2,1-4H3
InChIKeyNSNMHKUUPKEUIZ-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.23
Rot. Bonds3

About 4-[2-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one

4-[2-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one (PubChem CID 162859032) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 4-[2-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one
PubChem CID162859032
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name4-[2-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one
SMILESCC1=CC(=O)C2C(C)(C)CCCC2(C)C1CCC1=CCOC1=O
InChIInChI=1S/C20H28O3/c1-13-12-16(21)17-19(2,3)9-5-10-20(17,4)15(13)7-6-14-8-11-23-18(14)22/h8,12,15,17H,5-7,9-11H2,1-4H3
InChIKeyNSNMHKUUPKEUIZ-UHFFFAOYSA-N
XLogP4.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[2-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one with MolForge

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Related Compounds

3-[2-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one
CID 162967990
(4S,4aR,8aS)-3,4a,8,8-tetramethyl-4-(3-oxobutyl)-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
CID 13392640
(1S,4S,8R,9S,12R)-4,8,10-trimethyl-9-[2-(5-oxo-2H-furan-4-yl)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-10-en-3-one
CID 163028286
[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]methyl acetate
CID 14489276
methyl 5-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-(hydroxymethyl)pent-2-enoate
CID 163064134
methyl 5-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-(methoxymethyl)pent-2-enoate
CID 74124647
methyl (1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 99722943
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
(Z)-5-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid
CID 162879709
[(1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
CID 163060576
(2R)-4-[2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one
CID 162985025
methyl (1R,4S,4aS,8aR)-5,5,8a-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
CID 163036311

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one?
The IUPAC name of 4-[2-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one (CID 162859032) is 4-[2-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one.
What is the SMILES notation for 4-[2-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one?
The canonical SMILES for 4-[2-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one is CC1=CC(=O)C2C(C)(C)CCCC2(C)C1CCC1=CCOC1=O.
What is the InChIKey of 4-[2-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one?
The InChIKey is NSNMHKUUPKEUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-13-12-16(21)17-19(2,3)9-5-10-20(17,4)15(13)7-6-14-8-11-23-18(14)22/h8,12,15,17H,5-7,9-11H2,1-4H3.
What are the key properties of 4-[2-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one?
4-[2-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one has a molecular weight of 316.44 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one is sourced from PubChem (CID 162859032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).