(1R,5R,6S)-5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylic acid

C20H26O4 — CID 162978824

IUPAC(1R,5R,6S)-5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylic acid
SMILESC[C@H]1CCC2=C(CCC[C@@]2(C)C(=O)O)[C@]1(C)CC(=O)c1ccoc1
InChIInChI=1S/C20H26O4/c1-13-6-7-16-15(5-4-9-19(16,2)18(22)23)20(13,3)11-17(21)14-8-10-24-12-14/h8,10,12-13H,4-7,9,11H2,1-3H3,(H,22,23)/t13-,19+,20+/m0/s1
InChIKeyUYLPOJLFURHUGB-CJMONDIMSA-N
MW330.42 g/mol
LogP4.86
Rot. Bonds4

About (1R,5R,6S)-5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylic acid

(1R,5R,6S)-5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylic acid (PubChem CID 162978824) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (1R,5R,6S)-5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5R,6S)-5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylic acid
PubChem CID162978824
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(1R,5R,6S)-5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylic acid
SMILESC[C@H]1CCC2=C(CCC[C@@]2(C)C(=O)O)[C@]1(C)CC(=O)c1ccoc1
InChIInChI=1S/C20H26O4/c1-13-6-7-16-15(5-4-9-19(16,2)18(22)23)20(13,3)11-17(21)14-8-10-24-12-14/h8,10,12-13H,4-7,9,11H2,1-3H3,(H,22,23)/t13-,19+,20+/m0/s1
InChIKeyUYLPOJLFURHUGB-CJMONDIMSA-N
XLogP4.86
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,5R,6S)-5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylic acid with MolForge

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Related Compounds

methyl (1S,5S,6R,8aR)-5-[2-(furan-3-yl)-2-oxoethyl]-8a-hydroxy-1,5,6-trimethyl-3-oxo-2,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 102022433
2-(5,6-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-1-(furan-3-yl)ethanone
CID 14109744
methyl 5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-3-oxo-6,7-dihydro-2H-naphthalene-1-carboxylate
CID 78072881
2-(furan-3-carbonylamino)-1-methylcyclohexane-1-carboxylic acid
CID 83214058
N-[(2S)-1-[[(1R,2R)-2-(hydroxymethyl)-2-methylcyclopentyl]amino]-1-oxopropan-2-yl]furan-3-carboxamide
CID 97000557
N-[(2S)-1-[[(1S,2R)-2-(hydroxymethyl)-2-methylcyclopentyl]amino]-1-oxopropan-2-yl]furan-3-carboxamide
CID 97000559
2-cycloheptyl-1-(furan-3-yl)ethanone
CID 114971700
furan-3-yl-(4-propan-2-ylcyclohexyl)methanone
CID 65423106
furan-3-yl-(4-methylcyclohexyl)methanone
CID 63947942
furan-3-yl-(1-methylcyclohexyl)methanone
CID 106829578
2-cyclopropyl-1-(furan-3-yl)propan-1-one
CID 114971750
3-cyclohexyl-1-(furan-3-yl)propan-1-one
CID 114971693

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S)-5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylic acid?
The IUPAC name of (1R,5R,6S)-5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylic acid (CID 162978824) is (1R,5R,6S)-5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for (1R,5R,6S)-5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylic acid?
The canonical SMILES for (1R,5R,6S)-5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylic acid is C[C@H]1CCC2=C(CCC[C@@]2(C)C(=O)O)[C@]1(C)CC(=O)c1ccoc1.
What is the InChIKey of (1R,5R,6S)-5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylic acid?
The InChIKey is UYLPOJLFURHUGB-CJMONDIMSA-N. The full InChI is InChI=1S/C20H26O4/c1-13-6-7-16-15(5-4-9-19(16,2)18(22)23)20(13,3)11-17(21)14-8-10-24-12-14/h8,10,12-13H,4-7,9,11H2,1-3H3,(H,22,23)/t13-,19+,20+/m0/s1.
What are the key properties of (1R,5R,6S)-5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylic acid?
(1R,5R,6S)-5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylic acid has a molecular weight of 330.42 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S)-5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 162978824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).