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

C22H32O3 — CID 177410103

IUPAC[(3aR,9E,12aS)-3a,10-dimethyl-6-methylidene-2-oxo-1-propan-2-ylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-5-yl] acetate
SMILESC=C1CC/C=C(\C)CC[C@@H]2C(=C(C)C)C(=O)C[C@@]2(C)CC1OC(C)=O
InChIInChI=1S/C22H32O3/c1-14(2)21-18-11-10-15(3)8-7-9-16(4)20(25-17(5)23)13-22(18,6)12-19(21)24/h8,18,20H,4,7,9-13H2,1-3,5-6H3/b15-8+/t18-,20?,22+/m1/s1
InChIKeyWYZJBWCWBBQHFF-CCSZXADVSA-N
MW344.50 g/mol
LogP5.32
Rot. Bonds1

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

[(3aR,9E,12aS)-3a,10-dimethyl-6-methylidene-2-oxo-1-propan-2-ylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-5-yl] acetate (PubChem CID 177410103) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is [(3aR,9E,12aS)-3a,10-dimethyl-6-methylidene-2-oxo-1-propan-2-ylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-5-yl] acetate.

Molecular Properties

Compound Name[(3aR,9E,12aS)-3a,10-dimethyl-6-methylidene-2-oxo-1-propan-2-ylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-5-yl] acetate
PubChem CID177410103
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name[(3aR,9E,12aS)-3a,10-dimethyl-6-methylidene-2-oxo-1-propan-2-ylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-5-yl] acetate
SMILESC=C1CC/C=C(\C)CC[C@@H]2C(=C(C)C)C(=O)C[C@@]2(C)CC1OC(C)=O
InChIInChI=1S/C22H32O3/c1-14(2)21-18-11-10-15(3)8-7-9-16(4)20(25-17(5)23)13-22(18,6)12-19(21)24/h8,18,20H,4,7,9-13H2,1-3,5-6H3/b15-8+/t18-,20?,22+/m1/s1
InChIKeyWYZJBWCWBBQHFF-CCSZXADVSA-N
XLogP5.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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,9E,12aS)-3a,10-dimethyl-6-methylidene-2-oxo-1-propan-2-ylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-5-yl] acetate with MolForge

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Related Compounds

(5Z,9Z)-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one
CID 6518491
(1R,3S)-1,5,9-trimethyl-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-one
CID 23054112
[(4E,8E,10E)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-yl] acetate
CID 23252104
(1S,4S,6S,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
CID 162943784
[(1S,3aR,9S,12aS)-3a,6-dimethyl-10-methylidene-3-oxo-1-prop-1-en-2-yl-2,4,7,8,9,11,12,12a-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate
CID 162918348
[(4Z)-8-acetyloxy-5-methylcyclooct-4-en-1-yl] acetate
CID 23092778
1-[(1R,4E,9R)-4,11,11-trimethyl-8-methylidene-1-bicyclo[7.2.0]undec-4-enyl]ethanone
CID 20841383
[(1R,2R,4E,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undec-4-enyl] acetate
CID 5281514
(5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-8-yl) acetate
CID 162885814
[(1R,4R,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] acetate
CID 163185387
[(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] acetate
CID 14217930
[(3S,3aS,6E,9R,10E,12aR)-6,10,12a-trimethyl-1-oxo-3-prop-1-en-2-yl-2,3,3a,4,5,8,9,12-octahydrocyclopenta[11]annulen-9-yl] acetate
CID 70675884

Frequently Asked Questions

What is the IUPAC name of [(3aR,9E,12aS)-3a,10-dimethyl-6-methylidene-2-oxo-1-propan-2-ylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-5-yl] acetate?
The IUPAC name of [(3aR,9E,12aS)-3a,10-dimethyl-6-methylidene-2-oxo-1-propan-2-ylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-5-yl] acetate (CID 177410103) is [(3aR,9E,12aS)-3a,10-dimethyl-6-methylidene-2-oxo-1-propan-2-ylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-5-yl] acetate.
What is the SMILES notation for [(3aR,9E,12aS)-3a,10-dimethyl-6-methylidene-2-oxo-1-propan-2-ylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-5-yl] acetate?
The canonical SMILES for [(3aR,9E,12aS)-3a,10-dimethyl-6-methylidene-2-oxo-1-propan-2-ylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-5-yl] acetate is C=C1CC/C=C(\C)CC[C@@H]2C(=C(C)C)C(=O)C[C@@]2(C)CC1OC(C)=O.
What is the InChIKey of [(3aR,9E,12aS)-3a,10-dimethyl-6-methylidene-2-oxo-1-propan-2-ylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-5-yl] acetate?
The InChIKey is WYZJBWCWBBQHFF-CCSZXADVSA-N. The full InChI is InChI=1S/C22H32O3/c1-14(2)21-18-11-10-15(3)8-7-9-16(4)20(25-17(5)23)13-22(18,6)12-19(21)24/h8,18,20H,4,7,9-13H2,1-3,5-6H3/b15-8+/t18-,20?,22+/m1/s1.
What are the key properties of [(3aR,9E,12aS)-3a,10-dimethyl-6-methylidene-2-oxo-1-propan-2-ylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-5-yl] acetate?
[(3aR,9E,12aS)-3a,10-dimethyl-6-methylidene-2-oxo-1-propan-2-ylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-5-yl] acetate has a molecular weight of 344.50 g/mol, XLogP of 5.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,9E,12aS)-3a,10-dimethyl-6-methylidene-2-oxo-1-propan-2-ylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-5-yl] acetate is sourced from PubChem (CID 177410103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).