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

C21H30O4 — CID 162919843

IUPAC(4E,4aS,7E,9S,11aR)-9-hydroxy-4-[(E)-4-methoxy-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)OC)C(=O)OC[C@@H]12
InChIInChI=1S/C21H30O4/c1-14-8-9-17-18(7-6-10-21(3,4)24-5)20(23)25-13-19(17)15(2)12-16(22)11-14/h6-7,10-11,16-17,19,22H,2,8-9,12-13H2,1,3-5H3/b10-6+,14-11+,18-7+/t16-,17-,19+/m1/s1
InChIKeyRKOBBABXXJPAJT-HFVKXEKTSA-N
MW346.47 g/mol
LogP3.73
Rot. Bonds3

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

(4E,4aS,7E,9S,11aR)-9-hydroxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one (PubChem CID 162919843) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (4E,4aS,7E,9S,11aR)-9-hydroxy-4-[(E)-4-methoxy-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,9S,11aR)-9-hydroxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one
PubChem CID162919843
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(4E,4aS,7E,9S,11aR)-9-hydroxy-4-[(E)-4-methoxy-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)OC)C(=O)OC[C@@H]12
InChIInChI=1S/C21H30O4/c1-14-8-9-17-18(7-6-10-21(3,4)24-5)20(23)25-13-19(17)15(2)12-16(22)11-14/h6-7,10-11,16-17,19,22H,2,8-9,12-13H2,1,3-5H3/b10-6+,14-11+,18-7+/t16-,17-,19+/m1/s1
InChIKeyRKOBBABXXJPAJT-HFVKXEKTSA-N
XLogP3.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
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,9S,11aR)-9-hydroxy-4-[(E)-4-methoxy-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,9S,11aR)-9-hydroxy-4-[(E)-4-methoxy-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,9S,11aR)-9-hydroxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one (CID 162919843) is (4E,4aS,7E,9S,11aR)-9-hydroxy-4-[(E)-4-methoxy-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,9S,11aR)-9-hydroxy-4-[(E)-4-methoxy-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,9S,11aR)-9-hydroxy-4-[(E)-4-methoxy-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)OC)C(=O)OC[C@@H]12.
What is the InChIKey of (4E,4aS,7E,9S,11aR)-9-hydroxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one?
The InChIKey is RKOBBABXXJPAJT-HFVKXEKTSA-N. The full InChI is InChI=1S/C21H30O4/c1-14-8-9-17-18(7-6-10-21(3,4)24-5)20(23)25-13-19(17)15(2)12-16(22)11-14/h6-7,10-11,16-17,19,22H,2,8-9,12-13H2,1,3-5H3/b10-6+,14-11+,18-7+/t16-,17-,19+/m1/s1.
What are the key properties of (4E,4aS,7E,9S,11aR)-9-hydroxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one?
(4E,4aS,7E,9S,11aR)-9-hydroxy-4-[(E)-4-methoxy-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 346.47 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,4aS,7E,9S,11aR)-9-hydroxy-4-[(E)-4-methoxy-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 162919843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).