(4E,4aR,7E,9R,11aR)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one

C20H28O4 — CID 162975949

IUPAC(4E,4aR,7E,9R,11aR)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one
SMILESC=C1C[C@@H](O)/C=C(\C)CC[C@H]2/C(=C\C=C\C(C)(C)O)COC(=O)[C@@H]12
InChIInChI=1S/C20H28O4/c1-13-7-8-17-15(6-5-9-20(3,4)23)12-24-19(22)18(17)14(2)11-16(21)10-13/h5-6,9-10,16-18,21,23H,2,7-8,11-12H2,1,3-4H3/b9-5+,13-10+,15-6-/t16-,17-,18-/m0/s1
InChIKeyUQKDIHVSLOQHAL-HVLWSABASA-N
MW332.44 g/mol
LogP3.08
Rot. Bonds2

About (4E,4aR,7E,9R,11aR)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one

(4E,4aR,7E,9R,11aR)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one (PubChem CID 162975949) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (4E,4aR,7E,9R,11aR)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one.

Molecular Properties

Compound Name(4E,4aR,7E,9R,11aR)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one
PubChem CID162975949
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(4E,4aR,7E,9R,11aR)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one
SMILESC=C1C[C@@H](O)/C=C(\C)CC[C@H]2/C(=C\C=C\C(C)(C)O)COC(=O)[C@@H]12
InChIInChI=1S/C20H28O4/c1-13-7-8-17-15(6-5-9-20(3,4)23)12-24-19(22)18(17)14(2)11-16(21)10-13/h5-6,9-10,16-18,21,23H,2,7-8,11-12H2,1,3-4H3/b9-5+,13-10+,15-6-/t16-,17-,18-/m0/s1
InChIKeyUQKDIHVSLOQHAL-HVLWSABASA-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'}

Analyze (4E,4aR,7E,9R,11aR)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,4aR,7E,9R,11aR)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one?
The IUPAC name of (4E,4aR,7E,9R,11aR)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one (CID 162975949) is (4E,4aR,7E,9R,11aR)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one.
What is the SMILES notation for (4E,4aR,7E,9R,11aR)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one?
The canonical SMILES for (4E,4aR,7E,9R,11aR)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one is C=C1C[C@@H](O)/C=C(\C)CC[C@H]2/C(=C\C=C\C(C)(C)O)COC(=O)[C@@H]12.
What is the InChIKey of (4E,4aR,7E,9R,11aR)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one?
The InChIKey is UQKDIHVSLOQHAL-HVLWSABASA-N. The full InChI is InChI=1S/C20H28O4/c1-13-7-8-17-15(6-5-9-20(3,4)23)12-24-19(22)18(17)14(2)11-16(21)10-13/h5-6,9-10,16-18,21,23H,2,7-8,11-12H2,1,3-4H3/b9-5+,13-10+,15-6-/t16-,17-,18-/m0/s1.
What are the key properties of (4E,4aR,7E,9R,11aR)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one?
(4E,4aR,7E,9R,11aR)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-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,4aR,7E,9R,11aR)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one is sourced from PubChem (CID 162975949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).