1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid

C21H30O5 — CID 163072681

IUPAC1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid
SMILESCOC1C=C(CCC2(C)C(C(=O)O)CCC3(C)C(C)=CCCC32)C(=O)O1
InChIInChI=1S/C21H30O5/c1-13-6-5-7-16-20(13,2)11-9-15(18(22)23)21(16,3)10-8-14-12-17(25-4)26-19(14)24/h6,12,15-17H,5,7-11H2,1-4H3,(H,22,23)
InChIKeyRBOVBGSBFUZCEO-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.09
Rot. Bonds5

About 1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid

1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid (PubChem CID 163072681) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid
PubChem CID163072681
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid
SMILESCOC1C=C(CCC2(C)C(C(=O)O)CCC3(C)C(C)=CCCC32)C(=O)O1
InChIInChI=1S/C21H30O5/c1-13-6-5-7-16-20(13,2)11-9-15(18(22)23)21(16,3)10-8-14-12-17(25-4)26-19(14)24/h6,12,15-17H,5,7-11H2,1-4H3,(H,22,23)
InChIKeyRBOVBGSBFUZCEO-UHFFFAOYSA-N
XLogP4.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,4a,5-trimethyl-1-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid
CID 162975926
(1S,8R,9R,10S,12S)-9-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one
CID 162912659
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
5-[2-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 23757213
(2R)-4-[2-[(1S,2S,4aS,5S,6R,7R,8aR)-6,7-dihydroxy-1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]ethyl]-2-methoxy-2H-furan-5-one
CID 38352067
3-[2-[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 11723434
3-[2-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-2-hydroxy-2H-furan-5-one
CID 14487070
methyl (4aR,5S,6R,8S,8aR)-8-hydroxy-5-[2-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 162973818
(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
[(2S)-3-[(2R)-5-[2-[(1S,2S,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23243383
2,4a,5-trimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde
CID 163006416
[5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate
CID 162973915

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid?
The IUPAC name of 1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid (CID 163072681) is 1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid is COC1C=C(CCC2(C)C(C(=O)O)CCC3(C)C(C)=CCCC32)C(=O)O1.
What is the InChIKey of 1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid?
The InChIKey is RBOVBGSBFUZCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O5/c1-13-6-5-7-16-20(13,2)11-9-15(18(22)23)21(16,3)10-8-14-12-17(25-4)26-19(14)24/h6,12,15-17H,5,7-11H2,1-4H3,(H,22,23).
What are the key properties of 1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid?
1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid has a molecular weight of 362.47 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 163072681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).