[(1S,4E,4aS,7E,9R,11aR)-1-hydroxy-4-[(2R)-2-hydroxy-4-methylpent-3-enylidene]-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate

C22H30O6 — CID 46880219

IUPAC[(1S,4E,4aS,7E,9R,11aR)-1-hydroxy-4-[(2R)-2-hydroxy-4-methylpent-3-enylidene]-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate
SMILESC=C1C[C@@H](OC(C)=O)/C=C(\C)CC[C@@H]2/C(=C\[C@H](O)C=C(C)C)C(=O)O[C@H](O)[C@@H]12
InChIInChI=1S/C22H30O6/c1-12(2)8-16(24)11-19-18-7-6-13(3)9-17(27-15(5)23)10-14(4)20(18)22(26)28-21(19)25/h8-9,11,16-18,20,22,24,26H,4,6-7,10H2,1-3,5H3/b13-9+,19-11+/t16-,17+,18-,20+,22+/m1/s1
InChIKeyIIRCOZLSZWDRSU-OQMLVEEGSA-N
MW390.48 g/mol
LogP2.97
Rot. Bonds3

About [(1S,4E,4aS,7E,9R,11aR)-1-hydroxy-4-[(2R)-2-hydroxy-4-methylpent-3-enylidene]-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate

[(1S,4E,4aS,7E,9R,11aR)-1-hydroxy-4-[(2R)-2-hydroxy-4-methylpent-3-enylidene]-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate (PubChem CID 46880219) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is [(1S,4E,4aS,7E,9R,11aR)-1-hydroxy-4-[(2R)-2-hydroxy-4-methylpent-3-enylidene]-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate.

Molecular Properties

Compound Name[(1S,4E,4aS,7E,9R,11aR)-1-hydroxy-4-[(2R)-2-hydroxy-4-methylpent-3-enylidene]-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate
PubChem CID46880219
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name[(1S,4E,4aS,7E,9R,11aR)-1-hydroxy-4-[(2R)-2-hydroxy-4-methylpent-3-enylidene]-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate
SMILESC=C1C[C@@H](OC(C)=O)/C=C(\C)CC[C@@H]2/C(=C\[C@H](O)C=C(C)C)C(=O)O[C@H](O)[C@@H]12
InChIInChI=1S/C22H30O6/c1-12(2)8-16(24)11-19-18-7-6-13(3)9-17(27-15(5)23)10-14(4)20(18)22(26)28-21(19)25/h8-9,11,16-18,20,22,24,26H,4,6-7,10H2,1-3,5H3/b13-9+,19-11+/t16-,17+,18-,20+,22+/m1/s1
InChIKeyIIRCOZLSZWDRSU-OQMLVEEGSA-N
XLogP2.97
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,4E,4aS,7E,9R,11aR)-1-hydroxy-4-[(2R)-2-hydroxy-4-methylpent-3-enylidene]-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,4E,4aS,7E,9R,11aR)-1-hydroxy-4-[(2R)-2-hydroxy-4-methylpent-3-enylidene]-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate?
The IUPAC name of [(1S,4E,4aS,7E,9R,11aR)-1-hydroxy-4-[(2R)-2-hydroxy-4-methylpent-3-enylidene]-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate (CID 46880219) is [(1S,4E,4aS,7E,9R,11aR)-1-hydroxy-4-[(2R)-2-hydroxy-4-methylpent-3-enylidene]-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate.
What is the SMILES notation for [(1S,4E,4aS,7E,9R,11aR)-1-hydroxy-4-[(2R)-2-hydroxy-4-methylpent-3-enylidene]-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate?
The canonical SMILES for [(1S,4E,4aS,7E,9R,11aR)-1-hydroxy-4-[(2R)-2-hydroxy-4-methylpent-3-enylidene]-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate is C=C1C[C@@H](OC(C)=O)/C=C(\C)CC[C@@H]2/C(=C\[C@H](O)C=C(C)C)C(=O)O[C@H](O)[C@@H]12.
What is the InChIKey of [(1S,4E,4aS,7E,9R,11aR)-1-hydroxy-4-[(2R)-2-hydroxy-4-methylpent-3-enylidene]-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate?
The InChIKey is IIRCOZLSZWDRSU-OQMLVEEGSA-N. The full InChI is InChI=1S/C22H30O6/c1-12(2)8-16(24)11-19-18-7-6-13(3)9-17(27-15(5)23)10-14(4)20(18)22(26)28-21(19)25/h8-9,11,16-18,20,22,24,26H,4,6-7,10H2,1-3,5H3/b13-9+,19-11+/t16-,17+,18-,20+,22+/m1/s1.
What are the key properties of [(1S,4E,4aS,7E,9R,11aR)-1-hydroxy-4-[(2R)-2-hydroxy-4-methylpent-3-enylidene]-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate?
[(1S,4E,4aS,7E,9R,11aR)-1-hydroxy-4-[(2R)-2-hydroxy-4-methylpent-3-enylidene]-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate has a molecular weight of 390.48 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4E,4aS,7E,9R,11aR)-1-hydroxy-4-[(2R)-2-hydroxy-4-methylpent-3-enylidene]-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate is sourced from PubChem (CID 46880219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).