[(1S,6R,7aR)-6-[(1Z)-1-(2,2-dimethylcyclopentylidene)ethyl]-7,7-dimethyl-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate

C21H32O3 — CID 163191584

IUPAC[(1S,6R,7aR)-6-[(1Z)-1-(2,2-dimethylcyclopentylidene)ethyl]-7,7-dimethyl-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate
SMILESCC(=O)O[C@@H]1OC=C2CC[C@@H](/C(C)=C3/CCCC3(C)C)C(C)(C)[C@H]21
InChIInChI=1S/C21H32O3/c1-13(16-8-7-11-20(16,3)4)17-10-9-15-12-23-19(24-14(2)22)18(15)21(17,5)6/h12,17-19H,7-11H2,1-6H3/b16-13-/t17-,18+,19-/m0/s1
InChIKeyIMIAJJXGLPJMII-UINMVVPXSA-N
MW332.48 g/mol
LogP5.37
Rot. Bonds2

About [(1S,6R,7aR)-6-[(1Z)-1-(2,2-dimethylcyclopentylidene)ethyl]-7,7-dimethyl-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate

[(1S,6R,7aR)-6-[(1Z)-1-(2,2-dimethylcyclopentylidene)ethyl]-7,7-dimethyl-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate (PubChem CID 163191584) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is [(1S,6R,7aR)-6-[(1Z)-1-(2,2-dimethylcyclopentylidene)ethyl]-7,7-dimethyl-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate.

Molecular Properties

Compound Name[(1S,6R,7aR)-6-[(1Z)-1-(2,2-dimethylcyclopentylidene)ethyl]-7,7-dimethyl-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate
PubChem CID163191584
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name[(1S,6R,7aR)-6-[(1Z)-1-(2,2-dimethylcyclopentylidene)ethyl]-7,7-dimethyl-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate
SMILESCC(=O)O[C@@H]1OC=C2CC[C@@H](/C(C)=C3/CCCC3(C)C)C(C)(C)[C@H]21
InChIInChI=1S/C21H32O3/c1-13(16-8-7-11-20(16,3)4)17-10-9-15-12-23-19(24-14(2)22)18(15)21(17,5)6/h12,17-19H,7-11H2,1-6H3/b16-13-/t17-,18+,19-/m0/s1
InChIKeyIMIAJJXGLPJMII-UINMVVPXSA-N
XLogP5.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-1-acetyloxy-5b,8,8,11a,13a-pentamethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 3012497
[(1S,4aS,7R,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate
CID 53380410
[(1R,4aR,7S,7aS)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] acetate
CID 11413165
methyl (1R,5aS,9aS,9bR)-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-carboxylate
CID 163109245
[12-(hydroxymethyl)-3,3-dimethylspiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-9-yl] acetate
CID 163040859
[(1S,4S,5bS,11aR,13aS,13bR)-1-acetyloxy-11a-(hydroxymethyl)-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate
CID 11225560
acetyl acetate;3,7,7-trimethylbicyclo[4.1.0]hept-2-ene
CID 174696157
[(3E,3aS,8bS)-8,8-dimethyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-4-yl] acetate
CID 121382320
[(3E,3aS,4S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-4-yl] acetate
CID 24796587
2-(2,2-dimethylcyclopentylidene)-2-fluoroacetic acid
CID 79856610
methyl 9-acetyloxy-12-(acetyloxymethyl)-3-methyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-ene-3-carboxylate
CID 162947528
[(1R,2S,3R,4S,8R,9R)-9-acetyloxy-3-formyl-3-methyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-en-12-yl]methyl acetate
CID 100982522

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7aR)-6-[(1Z)-1-(2,2-dimethylcyclopentylidene)ethyl]-7,7-dimethyl-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate?
The IUPAC name of [(1S,6R,7aR)-6-[(1Z)-1-(2,2-dimethylcyclopentylidene)ethyl]-7,7-dimethyl-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate (CID 163191584) is [(1S,6R,7aR)-6-[(1Z)-1-(2,2-dimethylcyclopentylidene)ethyl]-7,7-dimethyl-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate.
What is the SMILES notation for [(1S,6R,7aR)-6-[(1Z)-1-(2,2-dimethylcyclopentylidene)ethyl]-7,7-dimethyl-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate?
The canonical SMILES for [(1S,6R,7aR)-6-[(1Z)-1-(2,2-dimethylcyclopentylidene)ethyl]-7,7-dimethyl-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate is CC(=O)O[C@@H]1OC=C2CC[C@@H](/C(C)=C3/CCCC3(C)C)C(C)(C)[C@H]21.
What is the InChIKey of [(1S,6R,7aR)-6-[(1Z)-1-(2,2-dimethylcyclopentylidene)ethyl]-7,7-dimethyl-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate?
The InChIKey is IMIAJJXGLPJMII-UINMVVPXSA-N. The full InChI is InChI=1S/C21H32O3/c1-13(16-8-7-11-20(16,3)4)17-10-9-15-12-23-19(24-14(2)22)18(15)21(17,5)6/h12,17-19H,7-11H2,1-6H3/b16-13-/t17-,18+,19-/m0/s1.
What are the key properties of [(1S,6R,7aR)-6-[(1Z)-1-(2,2-dimethylcyclopentylidene)ethyl]-7,7-dimethyl-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate?
[(1S,6R,7aR)-6-[(1Z)-1-(2,2-dimethylcyclopentylidene)ethyl]-7,7-dimethyl-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate has a molecular weight of 332.48 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7aR)-6-[(1Z)-1-(2,2-dimethylcyclopentylidene)ethyl]-7,7-dimethyl-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate is sourced from PubChem (CID 163191584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).