[(1S,3aR,5E,10Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-10-yl]methyl acetate

C22H32O3 — CID 162975795

About [(1S,3aR,5E,10Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-10-yl]methyl acetate

[(1S,3aR,5E,10Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-10-yl]methyl acetate (PubChem CID 162975795) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is [(1S,3aR,5E,10Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-10-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1S,3aR,5E,10Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-10-yl]methyl acetate
• PubChem CID: 162975795
• Molecular Formula: C22H32O3
• Molecular Weight: 344.50 g/mol
• Exact Mass: 344.24
• IUPAC Name: [(1S,3aR,5E,10Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-10-yl]methyl acetate
• SMILES: C=C(C)[C@H]1CC(=O)[C@]2(C)C/C=C(\C)CCC/C(COC(C)=O)=C/C[C@@H]12
• InChI: InChI=1S/C22H32O3/c1-15(2)19-13-21(24)22(5)12-11-16(3)7-6-8-18(9-10-20(19)22)14-25-17(4)23/h9,11,19-20H,1,6-8,10,12-14H2,2-5H3/b16-11+,18-9-/t19-,20+,22-/m1/s1
• InChIKey: RCULWIZJLHJEOJ-RWMGPKRWSA-N
• XLogP: 5.17
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	344.50
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3aR,5E,10Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-10-yl]methyl acetate?

The IUPAC name of [(1S,3aR,5E,10Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-10-yl]methyl acetate (CID 162975795) is [(1S,3aR,5E,10Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-10-yl]methyl acetate.

What is the SMILES notation for [(1S,3aR,5E,10Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-10-yl]methyl acetate?

The canonical SMILES for [(1S,3aR,5E,10Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-10-yl]methyl acetate is C=C(C)[C@H]1CC(=O)[C@]2(C)C/C=C(\C)CCC/C(COC(C)=O)=C/C[C@@H]12.

What is the InChIKey of [(1S,3aR,5E,10Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-10-yl]methyl acetate?

The InChIKey is RCULWIZJLHJEOJ-RWMGPKRWSA-N. The full InChI is InChI=1S/C22H32O3/c1-15(2)19-13-21(24)22(5)12-11-16(3)7-6-8-18(9-10-20(19)22)14-25-17(4)23/h9,11,19-20H,1,6-8,10,12-14H2,2-5H3/b16-11+,18-9-/t19-,20+,22-/m1/s1.

What are the key properties of [(1S,3aR,5E,10Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-10-yl]methyl acetate?

[(1S,3aR,5E,10Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-10-yl]methyl acetate has a molecular weight of 344.50 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3aR,5E,10Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-10-yl]methyl acetate is sourced from PubChem (CID 162975795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).