(4E,4aS,9R,11aR)-9-hydroperoxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-5,6,8,9,10,11a-hexahydro-4aH-cyclonona[c]pyran-1-one

C20H28O5 — CID 162922183

IUPAC(4E,4aS,9R,11aR)-9-hydroperoxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-5,6,8,9,10,11a-hexahydro-4aH-cyclonona[c]pyran-1-one
SMILESC=C1CC[C@@H]2/C(=C\C=C\C(C)(C)O)COC(=O)[C@H]2C(=C)C[C@H](OO)C1
InChIInChI=1S/C20H28O5/c1-13-7-8-17-15(6-5-9-20(3,4)22)12-24-19(21)18(17)14(2)11-16(10-13)25-23/h5-6,9,16-18,22-23H,1-2,7-8,10-12H2,3-4H3/b9-5+,15-6-/t16-,17-,18+/m1/s1
InChIKeyREWCSPDCOFIPKP-KCJNRUAESA-N
MW348.44 g/mol
LogP3.57
Rot. Bonds3

About (4E,4aS,9R,11aR)-9-hydroperoxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-5,6,8,9,10,11a-hexahydro-4aH-cyclonona[c]pyran-1-one

(4E,4aS,9R,11aR)-9-hydroperoxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-5,6,8,9,10,11a-hexahydro-4aH-cyclonona[c]pyran-1-one (PubChem CID 162922183) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (4E,4aS,9R,11aR)-9-hydroperoxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-5,6,8,9,10,11a-hexahydro-4aH-cyclonona[c]pyran-1-one.

Molecular Properties

Compound Name(4E,4aS,9R,11aR)-9-hydroperoxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-5,6,8,9,10,11a-hexahydro-4aH-cyclonona[c]pyran-1-one
PubChem CID162922183
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(4E,4aS,9R,11aR)-9-hydroperoxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-5,6,8,9,10,11a-hexahydro-4aH-cyclonona[c]pyran-1-one
SMILESC=C1CC[C@@H]2/C(=C\C=C\C(C)(C)O)COC(=O)[C@H]2C(=C)C[C@H](OO)C1
InChIInChI=1S/C20H28O5/c1-13-7-8-17-15(6-5-9-20(3,4)22)12-24-19(21)18(17)14(2)11-16(10-13)25-23/h5-6,9,16-18,22-23H,1-2,7-8,10-12H2,3-4H3/b9-5+,15-6-/t16-,17-,18+/m1/s1
InChIKeyREWCSPDCOFIPKP-KCJNRUAESA-N
XLogP3.57
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (4E,4aS,9R,11aR)-9-hydroperoxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-5,6,8,9,10,11a-hexahydro-4aH-cyclonona[c]pyran-1-one with MolForge

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Related Compounds

methyl (1R,2S,5E)-2-[(2Z,4E)-1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate
CID 23655344
Florlide D
CID 10852901
Xeniolide-F
CID 11056679
9-Hydroxyxeniolide-F
CID 11110845
umbellacins C
CID 11493680
(1S,4S,6S,10R,14Z)-14-[(E)-4-hydroxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one
CID 11631337
9-Deoxyxeniolide A
CID 10018673
(4E,4aS,11aR)-8-hydroperoxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-5,6,8,9,10,11a-hexahydro-4aH-cyclonona[c]pyran-1-one
CID 10247161
(1S,4S,6S,10R,14E)-14-[(E)-4-hydroxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one
CID 11313572
(4Z,4aS,7E,11aR)-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 11507961
Blumiolide-C
CID 11551661
Blumiolide-B
CID 11645658

Frequently Asked Questions

What is the IUPAC name of (4E,4aS,9R,11aR)-9-hydroperoxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-5,6,8,9,10,11a-hexahydro-4aH-cyclonona[c]pyran-1-one?
The IUPAC name of (4E,4aS,9R,11aR)-9-hydroperoxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-5,6,8,9,10,11a-hexahydro-4aH-cyclonona[c]pyran-1-one (CID 162922183) is (4E,4aS,9R,11aR)-9-hydroperoxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-5,6,8,9,10,11a-hexahydro-4aH-cyclonona[c]pyran-1-one.
What is the SMILES notation for (4E,4aS,9R,11aR)-9-hydroperoxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-5,6,8,9,10,11a-hexahydro-4aH-cyclonona[c]pyran-1-one?
The canonical SMILES for (4E,4aS,9R,11aR)-9-hydroperoxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-5,6,8,9,10,11a-hexahydro-4aH-cyclonona[c]pyran-1-one is C=C1CC[C@@H]2/C(=C\C=C\C(C)(C)O)COC(=O)[C@H]2C(=C)C[C@H](OO)C1.
What is the InChIKey of (4E,4aS,9R,11aR)-9-hydroperoxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-5,6,8,9,10,11a-hexahydro-4aH-cyclonona[c]pyran-1-one?
The InChIKey is REWCSPDCOFIPKP-KCJNRUAESA-N. The full InChI is InChI=1S/C20H28O5/c1-13-7-8-17-15(6-5-9-20(3,4)22)12-24-19(21)18(17)14(2)11-16(10-13)25-23/h5-6,9,16-18,22-23H,1-2,7-8,10-12H2,3-4H3/b9-5+,15-6-/t16-,17-,18+/m1/s1.
What are the key properties of (4E,4aS,9R,11aR)-9-hydroperoxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-5,6,8,9,10,11a-hexahydro-4aH-cyclonona[c]pyran-1-one?
(4E,4aS,9R,11aR)-9-hydroperoxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-5,6,8,9,10,11a-hexahydro-4aH-cyclonona[c]pyran-1-one has a molecular weight of 348.44 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,4aS,9R,11aR)-9-hydroperoxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-5,6,8,9,10,11a-hexahydro-4aH-cyclonona[c]pyran-1-one is sourced from PubChem (CID 162922183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).