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

C20H28O4 — CID 162905331

IUPAC(4E,4aS,7E,9R,11aS)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one
SMILESC=C1C[C@@H](O)/C=C(\C)CC[C@@H]2/C(=C\C=C\C(C)(C)O)C(=O)OC[C@H]12
InChIInChI=1S/C20H28O4/c1-13-7-8-16-17(6-5-9-20(3,4)23)19(22)24-12-18(16)14(2)11-15(21)10-13/h5-6,9-10,15-16,18,21,23H,2,7-8,11-12H2,1,3-4H3/b9-5+,13-10+,17-6+/t15-,16+,18+/m0/s1
InChIKeyZHNTWXWAMWPYNI-QMTROEJUSA-N
MW332.44 g/mol
LogP3.08
Rot. Bonds2

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

(4E,4aS,7E,9R,11aS)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one (PubChem CID 162905331) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (4E,4aS,7E,9R,11aS)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one.

Molecular Properties

Compound Name(4E,4aS,7E,9R,11aS)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one
PubChem CID162905331
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(4E,4aS,7E,9R,11aS)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one
SMILESC=C1C[C@@H](O)/C=C(\C)CC[C@@H]2/C(=C\C=C\C(C)(C)O)C(=O)OC[C@H]12
InChIInChI=1S/C20H28O4/c1-13-7-8-16-17(6-5-9-20(3,4)23)19(22)24-12-18(16)14(2)11-15(21)10-13/h5-6,9-10,15-16,18,21,23H,2,7-8,11-12H2,1,3-4H3/b9-5+,13-10+,17-6+/t15-,16+,18+/m0/s1
InChIKeyZHNTWXWAMWPYNI-QMTROEJUSA-N
XLogP3.08
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.08
H-Bond Donors ≤ 52
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 (4E,4aS,7E,9R,11aS)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one 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 (4E,4aS,7E,9R,11aS)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one?
The IUPAC name of (4E,4aS,7E,9R,11aS)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one (CID 162905331) is (4E,4aS,7E,9R,11aS)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one.
What is the SMILES notation for (4E,4aS,7E,9R,11aS)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one?
The canonical SMILES for (4E,4aS,7E,9R,11aS)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one is C=C1C[C@@H](O)/C=C(\C)CC[C@@H]2/C(=C\C=C\C(C)(C)O)C(=O)OC[C@H]12.
What is the InChIKey of (4E,4aS,7E,9R,11aS)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one?
The InChIKey is ZHNTWXWAMWPYNI-QMTROEJUSA-N. The full InChI is InChI=1S/C20H28O4/c1-13-7-8-16-17(6-5-9-20(3,4)23)19(22)24-12-18(16)14(2)11-15(21)10-13/h5-6,9-10,15-16,18,21,23H,2,7-8,11-12H2,1,3-4H3/b9-5+,13-10+,17-6+/t15-,16+,18+/m0/s1.
What are the key properties of (4E,4aS,7E,9R,11aS)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one?
(4E,4aS,7E,9R,11aS)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one has a molecular weight of 332.44 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,4aS,7E,9R,11aS)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one is sourced from PubChem (CID 162905331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).