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

C20H30O4 — CID 162846301

IUPAC(1S,4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1,9-diol
SMILESC=C1C[C@@H](O)/C=C(\C)CC[C@H]2/C(=C\C=C\C(C)(C)O)CO[C@H](O)[C@@H]12
InChIInChI=1S/C20H30O4/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/h5-6,9-10,16-19,21-23H,2,7-8,11-12H2,1,3-4H3/b9-5+,13-10+,15-6-/t16-,17-,18-,19-/m0/s1
InChIKeyHGDULVKIUOELKF-PZPRAWNOSA-N
MW334.46 g/mol
LogP2.87
Rot. Bonds2

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

(1S,4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1,9-diol (PubChem CID 162846301) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S,4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1,9-diol.

Molecular Properties

Compound Name(1S,4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1,9-diol
PubChem CID162846301
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1S,4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1,9-diol
SMILESC=C1C[C@@H](O)/C=C(\C)CC[C@H]2/C(=C\C=C\C(C)(C)O)CO[C@H](O)[C@@H]12
InChIInChI=1S/C20H30O4/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/h5-6,9-10,16-19,21-23H,2,7-8,11-12H2,1,3-4H3/b9-5+,13-10+,15-6-/t16-,17-,18-,19-/m0/s1
InChIKeyHGDULVKIUOELKF-PZPRAWNOSA-N
XLogP2.87
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1,9-diol 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,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1,9-diol?
The IUPAC name of (1S,4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1,9-diol (CID 162846301) is (1S,4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1,9-diol.
What is the SMILES notation for (1S,4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1,9-diol?
The canonical SMILES for (1S,4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1,9-diol is C=C1C[C@@H](O)/C=C(\C)CC[C@H]2/C(=C\C=C\C(C)(C)O)CO[C@H](O)[C@@H]12.
What is the InChIKey of (1S,4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1,9-diol?
The InChIKey is HGDULVKIUOELKF-PZPRAWNOSA-N. The full InChI is InChI=1S/C20H30O4/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/h5-6,9-10,16-19,21-23H,2,7-8,11-12H2,1,3-4H3/b9-5+,13-10+,15-6-/t16-,17-,18-,19-/m0/s1.
What are the key properties of (1S,4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1,9-diol?
(1S,4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1,9-diol has a molecular weight of 334.46 g/mol, XLogP of 2.87, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1,9-diol is sourced from PubChem (CID 162846301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).