[(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-10-yl]methyl acetate

C22H32O3 — CID 164615288

IUPAC[(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-10-yl]methyl acetate
SMILESCC(=O)OC/C1=C\CC/C(C)=C/C[C@]2(C)CC(=O)C(=C(C)C)[C@H]2CC1
InChIInChI=1S/C22H32O3/c1-15(2)21-19-10-9-18(14-25-17(4)23)8-6-7-16(3)11-12-22(19,5)13-20(21)24/h8,11,19H,6-7,9-10,12-14H2,1-5H3/b16-11+,18-8-/t19-,22-/m1/s1
InChIKeyAQJLUAJLUFUSSS-NYIHGLGNSA-N
MW344.50 g/mol
LogP5.32
Rot. Bonds2

About [(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-10-yl]methyl acetate

[(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-10-yl]methyl acetate (PubChem CID 164615288) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is [(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-10-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-10-yl]methyl acetate
PubChem CID164615288
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name[(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-10-yl]methyl acetate
SMILESCC(=O)OC/C1=C\CC/C(C)=C/C[C@]2(C)CC(=O)C(=C(C)C)[C@H]2CC1
InChIInChI=1S/C22H32O3/c1-15(2)21-19-10-9-18(14-25-17(4)23)8-6-7-16(3)11-12-22(19,5)13-20(21)24/h8,11,19H,6-7,9-10,12-14H2,1-5H3/b16-11+,18-8-/t19-,22-/m1/s1
InChIKeyAQJLUAJLUFUSSS-NYIHGLGNSA-N
XLogP5.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-10-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-10-yl]methyl acetate?
The IUPAC name of [(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-10-yl]methyl acetate (CID 164615288) is [(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-10-yl]methyl acetate.
What is the SMILES notation for [(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-10-yl]methyl acetate?
The canonical SMILES for [(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-10-yl]methyl acetate is CC(=O)OC/C1=C\CC/C(C)=C/C[C@]2(C)CC(=O)C(=C(C)C)[C@H]2CC1.
What is the InChIKey of [(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-10-yl]methyl acetate?
The InChIKey is AQJLUAJLUFUSSS-NYIHGLGNSA-N. The full InChI is InChI=1S/C22H32O3/c1-15(2)21-19-10-9-18(14-25-17(4)23)8-6-7-16(3)11-12-22(19,5)13-20(21)24/h8,11,19H,6-7,9-10,12-14H2,1-5H3/b16-11+,18-8-/t19-,22-/m1/s1.
What are the key properties of [(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-10-yl]methyl acetate?
[(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-10-yl]methyl acetate has a molecular weight of 344.50 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-10-yl]methyl acetate is sourced from PubChem (CID 164615288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).