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

C22H34O2 — CID 70675881

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

[(1S,3aR,5E,9E,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-10-yl]methyl acetate (PubChem CID 70675881) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is [(1S,3aR,5E,9E,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-10-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1S,3aR,5E,9E,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-10-yl]methyl acetate
• PubChem CID: 70675881
• Molecular Formula: C22H34O2
• Molecular Weight: 330.51 g/mol
• Exact Mass: 330.26
• IUPAC Name: [(1S,3aR,5E,9E,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-10-yl]methyl acetate
• SMILES: C=C(C)[C@H]1CC[C@]2(C)C/C=C(\C)CC/C=C(/COC(C)=O)CC[C@@H]12
• InChI: InChI=1S/C22H34O2/c1-16(2)20-12-14-22(5)13-11-17(3)7-6-8-19(9-10-21(20)22)15-24-18(4)23/h8,11,20-21H,1,6-7,9-10,12-15H2,2-5H3/b17-11+,19-8+/t20-,21+,22+/m1/s1
• InChIKey: RHSSIEZSQBHCSE-ASUGYOTRSA-N
• XLogP: 5.99
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	330.51
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S,3aR,5E,9E,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-10-yl]methyl acetate (CID 70675881) is [(1S,3aR,5E,9E,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-10-yl]methyl acetate.

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

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

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

The InChIKey is RHSSIEZSQBHCSE-ASUGYOTRSA-N. The full InChI is InChI=1S/C22H34O2/c1-16(2)20-12-14-22(5)13-11-17(3)7-6-8-19(9-10-21(20)22)15-24-18(4)23/h8,11,20-21H,1,6-7,9-10,12-15H2,2-5H3/b17-11+,19-8+/t20-,21+,22+/m1/s1.

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

[(1S,3aR,5E,9E,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-10-yl]methyl acetate has a molecular weight of 330.51 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3aR,5E,9E,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-10-yl]methyl acetate is sourced from PubChem (CID 70675881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).