[(1R,4S,5R)-4-[2-(furan-3-yl)ethyl]-3,4,5-trimethylcyclohex-2-en-1-yl] acetate

C17H24O3 — CID 25180520

IUPAC[(1R,4S,5R)-4-[2-(furan-3-yl)ethyl]-3,4,5-trimethylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C(C)[C@@](C)(CCc2ccoc2)[C@H](C)C1
InChIInChI=1S/C17H24O3/c1-12-9-16(20-14(3)18)10-13(2)17(12,4)7-5-15-6-8-19-11-15/h6,8-9,11,13,16H,5,7,10H2,1-4H3/t13-,16+,17-/m1/s1
InChIKeyHZTWUUKRDYBPMK-XOKHGSTOSA-N
MW276.38 g/mol
LogP4.14
Rot. Bonds4

About [(1R,4S,5R)-4-[2-(furan-3-yl)ethyl]-3,4,5-trimethylcyclohex-2-en-1-yl] acetate

[(1R,4S,5R)-4-[2-(furan-3-yl)ethyl]-3,4,5-trimethylcyclohex-2-en-1-yl] acetate (PubChem CID 25180520) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is [(1R,4S,5R)-4-[2-(furan-3-yl)ethyl]-3,4,5-trimethylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4S,5R)-4-[2-(furan-3-yl)ethyl]-3,4,5-trimethylcyclohex-2-en-1-yl] acetate
PubChem CID25180520
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name[(1R,4S,5R)-4-[2-(furan-3-yl)ethyl]-3,4,5-trimethylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C(C)[C@@](C)(CCc2ccoc2)[C@H](C)C1
InChIInChI=1S/C17H24O3/c1-12-9-16(20-14(3)18)10-13(2)17(12,4)7-5-15-6-8-19-11-15/h6,8-9,11,13,16H,5,7,10H2,1-4H3/t13-,16+,17-/m1/s1
InChIKeyHZTWUUKRDYBPMK-XOKHGSTOSA-N
XLogP4.14
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,4S,5R)-4-[2-(furan-3-yl)ethyl]-3,4,5-trimethylcyclohex-2-en-1-yl] acetate with MolForge

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Related Compounds

methyl 3-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 14037446
[(1S,3S,4S,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 20598207
[(2R,3R,4R,4aR,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-3,4-dihydroxy-4,4a,7,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate
CID 162871015
3-[2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid
CID 71332900
3-[(1S,2R,3R)-2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid
CID 45102242
methyl (1S,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 163024991
[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
[(2S,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-5-hydroxy-1,1,4a,6-tetramethyl-8-oxo-2,3,4,8a-tetrahydronaphthalen-2-yl] acetate
CID 11581579
[(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 (3R,4aS,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 14807572
[(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
[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

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5R)-4-[2-(furan-3-yl)ethyl]-3,4,5-trimethylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R,4S,5R)-4-[2-(furan-3-yl)ethyl]-3,4,5-trimethylcyclohex-2-en-1-yl] acetate (CID 25180520) is [(1R,4S,5R)-4-[2-(furan-3-yl)ethyl]-3,4,5-trimethylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,4S,5R)-4-[2-(furan-3-yl)ethyl]-3,4,5-trimethylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R,4S,5R)-4-[2-(furan-3-yl)ethyl]-3,4,5-trimethylcyclohex-2-en-1-yl] acetate is CC(=O)O[C@H]1C=C(C)[C@@](C)(CCc2ccoc2)[C@H](C)C1.
What is the InChIKey of [(1R,4S,5R)-4-[2-(furan-3-yl)ethyl]-3,4,5-trimethylcyclohex-2-en-1-yl] acetate?
The InChIKey is HZTWUUKRDYBPMK-XOKHGSTOSA-N. The full InChI is InChI=1S/C17H24O3/c1-12-9-16(20-14(3)18)10-13(2)17(12,4)7-5-15-6-8-19-11-15/h6,8-9,11,13,16H,5,7,10H2,1-4H3/t13-,16+,17-/m1/s1.
What are the key properties of [(1R,4S,5R)-4-[2-(furan-3-yl)ethyl]-3,4,5-trimethylcyclohex-2-en-1-yl] acetate?
[(1R,4S,5R)-4-[2-(furan-3-yl)ethyl]-3,4,5-trimethylcyclohex-2-en-1-yl] acetate has a molecular weight of 276.38 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5R)-4-[2-(furan-3-yl)ethyl]-3,4,5-trimethylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 25180520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).