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

C22H32O4 — CID 46833124

IUPAC[(3aR,5S,10S,12aS)-3a,10-dimethyl-6-methylidene-2,9-dioxo-1-propan-2-ylidene-4,5,7,8,10,11,12,12a-octahydro-3H-cyclopenta[11]annulen-5-yl] acetate
SMILESC=C1CCC(=O)[C@@H](C)CC[C@@H]2C(=C(C)C)C(=O)C[C@@]2(C)C[C@@H]1OC(C)=O
InChIInChI=1S/C22H32O4/c1-13(2)21-17-9-7-14(3)18(24)10-8-15(4)20(26-16(5)23)12-22(17,6)11-19(21)25/h14,17,20H,4,7-12H2,1-3,5-6H3/t14-,17+,20-,22-/m0/s1
InChIKeyIXUCRSIQKBLIIL-RSGMMRJUSA-N
MW360.49 g/mol
LogP4.58
Rot. Bonds1

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

[(3aR,5S,10S,12aS)-3a,10-dimethyl-6-methylidene-2,9-dioxo-1-propan-2-ylidene-4,5,7,8,10,11,12,12a-octahydro-3H-cyclopenta[11]annulen-5-yl] acetate (PubChem CID 46833124) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(3aR,5S,10S,12aS)-3a,10-dimethyl-6-methylidene-2,9-dioxo-1-propan-2-ylidene-4,5,7,8,10,11,12,12a-octahydro-3H-cyclopenta[11]annulen-5-yl] acetate.

Molecular Properties

Compound Name[(3aR,5S,10S,12aS)-3a,10-dimethyl-6-methylidene-2,9-dioxo-1-propan-2-ylidene-4,5,7,8,10,11,12,12a-octahydro-3H-cyclopenta[11]annulen-5-yl] acetate
PubChem CID46833124
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(3aR,5S,10S,12aS)-3a,10-dimethyl-6-methylidene-2,9-dioxo-1-propan-2-ylidene-4,5,7,8,10,11,12,12a-octahydro-3H-cyclopenta[11]annulen-5-yl] acetate
SMILESC=C1CCC(=O)[C@@H](C)CC[C@@H]2C(=C(C)C)C(=O)C[C@@]2(C)C[C@@H]1OC(C)=O
InChIInChI=1S/C22H32O4/c1-13(2)21-17-9-7-14(3)18(24)10-8-15(4)20(26-16(5)23)12-22(17,6)11-19(21)25/h14,17,20H,4,7-12H2,1-3,5-6H3/t14-,17+,20-,22-/m0/s1
InChIKeyIXUCRSIQKBLIIL-RSGMMRJUSA-N
XLogP4.58
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aR,5S,10S,12aS)-3a,10-dimethyl-6-methylidene-2,9-dioxo-1-propan-2-ylidene-4,5,7,8,10,11,12,12a-octahydro-3H-cyclopenta[11]annulen-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,10S,12aS)-3a,10-dimethyl-6-methylidene-2,9-dioxo-1-propan-2-ylidene-4,5,7,8,10,11,12,12a-octahydro-3H-cyclopenta[11]annulen-5-yl] acetate?
The IUPAC name of [(3aR,5S,10S,12aS)-3a,10-dimethyl-6-methylidene-2,9-dioxo-1-propan-2-ylidene-4,5,7,8,10,11,12,12a-octahydro-3H-cyclopenta[11]annulen-5-yl] acetate (CID 46833124) is [(3aR,5S,10S,12aS)-3a,10-dimethyl-6-methylidene-2,9-dioxo-1-propan-2-ylidene-4,5,7,8,10,11,12,12a-octahydro-3H-cyclopenta[11]annulen-5-yl] acetate.
What is the SMILES notation for [(3aR,5S,10S,12aS)-3a,10-dimethyl-6-methylidene-2,9-dioxo-1-propan-2-ylidene-4,5,7,8,10,11,12,12a-octahydro-3H-cyclopenta[11]annulen-5-yl] acetate?
The canonical SMILES for [(3aR,5S,10S,12aS)-3a,10-dimethyl-6-methylidene-2,9-dioxo-1-propan-2-ylidene-4,5,7,8,10,11,12,12a-octahydro-3H-cyclopenta[11]annulen-5-yl] acetate is C=C1CCC(=O)[C@@H](C)CC[C@@H]2C(=C(C)C)C(=O)C[C@@]2(C)C[C@@H]1OC(C)=O.
What is the InChIKey of [(3aR,5S,10S,12aS)-3a,10-dimethyl-6-methylidene-2,9-dioxo-1-propan-2-ylidene-4,5,7,8,10,11,12,12a-octahydro-3H-cyclopenta[11]annulen-5-yl] acetate?
The InChIKey is IXUCRSIQKBLIIL-RSGMMRJUSA-N. The full InChI is InChI=1S/C22H32O4/c1-13(2)21-17-9-7-14(3)18(24)10-8-15(4)20(26-16(5)23)12-22(17,6)11-19(21)25/h14,17,20H,4,7-12H2,1-3,5-6H3/t14-,17+,20-,22-/m0/s1.
What are the key properties of [(3aR,5S,10S,12aS)-3a,10-dimethyl-6-methylidene-2,9-dioxo-1-propan-2-ylidene-4,5,7,8,10,11,12,12a-octahydro-3H-cyclopenta[11]annulen-5-yl] acetate?
[(3aR,5S,10S,12aS)-3a,10-dimethyl-6-methylidene-2,9-dioxo-1-propan-2-ylidene-4,5,7,8,10,11,12,12a-octahydro-3H-cyclopenta[11]annulen-5-yl] acetate has a molecular weight of 360.49 g/mol, XLogP of 4.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,10S,12aS)-3a,10-dimethyl-6-methylidene-2,9-dioxo-1-propan-2-ylidene-4,5,7,8,10,11,12,12a-octahydro-3H-cyclopenta[11]annulen-5-yl] acetate is sourced from PubChem (CID 46833124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).