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

C22H32O3 — CID 14846146

IUPAC[(3aS,5E,9S,12aR)-3a,6-dimethyl-10-methylidene-2-oxo-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-9-yl] acetate
SMILESC=C1CC[C@H]2C(=C(C)C)C(=O)C[C@]2(C)C/C=C(\C)CC[C@@H]1OC(C)=O
InChIInChI=1S/C22H32O3/c1-14(2)21-18-9-8-16(4)20(25-17(5)23)10-7-15(3)11-12-22(18,6)13-19(21)24/h11,18,20H,4,7-10,12-13H2,1-3,5-6H3/b15-11+/t18-,20-,22-/m0/s1
InChIKeyHPPRTZIERHJXQB-XEHMEICKSA-N
MW344.50 g/mol
LogP5.32
Rot. Bonds1

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

[(3aS,5E,9S,12aR)-3a,6-dimethyl-10-methylidene-2-oxo-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-9-yl] acetate (PubChem CID 14846146) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is [(3aS,5E,9S,12aR)-3a,6-dimethyl-10-methylidene-2-oxo-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-9-yl] acetate.

Molecular Properties

Compound Name[(3aS,5E,9S,12aR)-3a,6-dimethyl-10-methylidene-2-oxo-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-9-yl] acetate
PubChem CID14846146
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name[(3aS,5E,9S,12aR)-3a,6-dimethyl-10-methylidene-2-oxo-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-9-yl] acetate
SMILESC=C1CC[C@H]2C(=C(C)C)C(=O)C[C@]2(C)C/C=C(\C)CC[C@@H]1OC(C)=O
InChIInChI=1S/C22H32O3/c1-14(2)21-18-9-8-16(4)20(25-17(5)23)10-7-15(3)11-12-22(18,6)13-19(21)24/h11,18,20H,4,7-10,12-13H2,1-3,5-6H3/b15-11+/t18-,20-,22-/m0/s1
InChIKeyHPPRTZIERHJXQB-XEHMEICKSA-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 [(3aS,5E,9S,12aR)-3a,6-dimethyl-10-methylidene-2-oxo-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-9-yl] acetate with MolForge

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Related Compounds

Anthoptilide C
CID 21775681
Isodehydroluffariellolide
CID 6450975
heptyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166625374
octyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166628186
nonyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166635991
(9E)-3,6,10-trimethyl-4,6,7,8,11,11a-hexahydrocyclodeca[b]furan-2,5-dione
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Clavirolide B
CID 23426977
Clavirolide C
CID 23426978
Clavirolide D
CID 23426979
Clavulactone
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Cespitularin K
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Cespitularin O
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Frequently Asked Questions

What is the IUPAC name of [(3aS,5E,9S,12aR)-3a,6-dimethyl-10-methylidene-2-oxo-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-9-yl] acetate?
The IUPAC name of [(3aS,5E,9S,12aR)-3a,6-dimethyl-10-methylidene-2-oxo-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-9-yl] acetate (CID 14846146) is [(3aS,5E,9S,12aR)-3a,6-dimethyl-10-methylidene-2-oxo-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-9-yl] acetate.
What is the SMILES notation for [(3aS,5E,9S,12aR)-3a,6-dimethyl-10-methylidene-2-oxo-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-9-yl] acetate?
The canonical SMILES for [(3aS,5E,9S,12aR)-3a,6-dimethyl-10-methylidene-2-oxo-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-9-yl] acetate is C=C1CC[C@H]2C(=C(C)C)C(=O)C[C@]2(C)C/C=C(\C)CC[C@@H]1OC(C)=O.
What is the InChIKey of [(3aS,5E,9S,12aR)-3a,6-dimethyl-10-methylidene-2-oxo-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-9-yl] acetate?
The InChIKey is HPPRTZIERHJXQB-XEHMEICKSA-N. The full InChI is InChI=1S/C22H32O3/c1-14(2)21-18-9-8-16(4)20(25-17(5)23)10-7-15(3)11-12-22(18,6)13-19(21)24/h11,18,20H,4,7-10,12-13H2,1-3,5-6H3/b15-11+/t18-,20-,22-/m0/s1.
What are the key properties of [(3aS,5E,9S,12aR)-3a,6-dimethyl-10-methylidene-2-oxo-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-9-yl] acetate?
[(3aS,5E,9S,12aR)-3a,6-dimethyl-10-methylidene-2-oxo-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-9-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 [(3aS,5E,9S,12aR)-3a,6-dimethyl-10-methylidene-2-oxo-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-9-yl] acetate is sourced from PubChem (CID 14846146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).