[(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

C22H32O3 — CID 162918348

IUPAC[(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
SMILESC=C1CC[C@H]2[C@@H](C(=C)C)CC(=O)[C@]2(C)CC=C(C)CC[C@@H]1OC(C)=O
InChIInChI=1S/C22H32O3/c1-14(2)18-13-21(24)22(6)12-11-15(3)7-10-20(25-17(5)23)16(4)8-9-19(18)22/h11,18-20H,1,4,7-10,12-13H2,2-3,5-6H3/t18-,19+,20+,22-/m1/s1
InChIKeyLEKTXKLLRZYNPF-FCIYXJNOSA-N
MW344.50 g/mol
LogP5.17
Rot. Bonds2

About [(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

[(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 (PubChem CID 162918348) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162918348
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name[(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
SMILESC=C1CC[C@H]2[C@@H](C(=C)C)CC(=O)[C@]2(C)CC=C(C)CC[C@@H]1OC(C)=O
InChIInChI=1S/C22H32O3/c1-14(2)18-13-21(24)22(6)12-11-15(3)7-10-20(25-17(5)23)16(4)8-9-19(18)22/h11,18-20H,1,4,7-10,12-13H2,2-3,5-6H3/t18-,19+,20+,22-/m1/s1
InChIKeyLEKTXKLLRZYNPF-FCIYXJNOSA-N
XLogP5.17
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 ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
(1R,3S,5S,8E,12S,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one
CID 51040052
[(1R,4R,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] acetate
CID 163185387
[(4E,8E,10E)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-yl] acetate
CID 23252104
[(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
[(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] acetate
CID 14217930
(1R,3aR,5Z,9Z,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-11-one
CID 177418332
[(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate
CID 11127146
4-ethyl-6,8a-dimethyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one
CID 23103006
[(1R,4R,4aS,5R,8R,11Z,12aS)-5-acetyloxy-4-hydroxy-4,11-dimethyl-7-methylidene-1-propan-2-yl-1,2,3,4a,5,6,8,9,10,12a-decahydrobenzo[10]annulen-8-yl] acetate
CID 15119604
[(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
(4,10-dimethylidene-7-propan-2-ylcyclodec-5-en-1-yl) acetate
CID 72733755

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1CC[C@H]2[C@@H](C(=C)C)CC(=O)[C@]2(C)CC=C(C)CC[C@@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is LEKTXKLLRZYNPF-FCIYXJNOSA-N. The full InChI is InChI=1S/C22H32O3/c1-14(2)18-13-21(24)22(6)12-11-15(3)7-10-20(25-17(5)23)16(4)8-9-19(18)22/h11,18-20H,1,4,7-10,12-13H2,2-3,5-6H3/t18-,19+,20+,22-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 344.50 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162918348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).