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

C22H32O3 — CID 102345193

IUPAC[(1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-10-yl]methyl acetate
SMILESC=C(C)[C@H]1CC(=O)[C@]2(C)C/C=C(\C)CC/C=C(\COC(C)=O)CC[C@@H]12
InChIInChI=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/h8,11,19-20H,1,6-7,9-10,12-14H2,2-5H3/b16-11+,18-8-/t19-,20+,22-/m1/s1
InChIKeyLLUBOAZYNSNZAB-BJJPSBNCSA-N
MW344.50 g/mol
LogP5.17
Rot. Bonds3

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

[(1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-10-yl]methyl acetate (PubChem CID 102345193) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is [(1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-10-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-10-yl]methyl acetate
PubChem CID102345193
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name[(1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-10-yl]methyl acetate
SMILESC=C(C)[C@H]1CC(=O)[C@]2(C)C/C=C(\C)CC/C=C(\COC(C)=O)CC[C@@H]12
InChIInChI=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/h8,11,19-20H,1,6-7,9-10,12-14H2,2-5H3/b16-11+,18-8-/t19-,20+,22-/m1/s1
InChIKeyLLUBOAZYNSNZAB-BJJPSBNCSA-N
XLogP5.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-10-yl]methyl acetate?
The IUPAC name of [(1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-10-yl]methyl acetate (CID 102345193) is [(1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-10-yl]methyl acetate.
What is the SMILES notation for [(1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-10-yl]methyl acetate?
The canonical SMILES for [(1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-10-yl]methyl acetate is C=C(C)[C@H]1CC(=O)[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,9Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-10-yl]methyl acetate?
The InChIKey is LLUBOAZYNSNZAB-BJJPSBNCSA-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/h8,11,19-20H,1,6-7,9-10,12-14H2,2-5H3/b16-11+,18-8-/t19-,20+,22-/m1/s1.
What are the key properties of [(1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-10-yl]methyl acetate?
[(1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,11,12,12a-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,9Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-10-yl]methyl acetate is sourced from PubChem (CID 102345193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).