(6E,7S,8R,8aS)-6-[(E,2R,6R,7R)-6,7-dihydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol

C19H33NO4 — CID 6442501

IUPAC(6E,7S,8R,8aS)-6-[(E,2R,6R,7R)-6,7-dihydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol
SMILESC/C(=C\C[C@@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(O)[C@H]1O)[C@@H](O)[C@@H](C)O
InChIInChI=1S/C19H33NO4/c1-12(7-8-13(2)17(22)14(3)21)10-15-11-20-9-5-6-16(20)19(4,24)18(15)23/h8,10,12,14,16-18,21-24H,5-7,9,11H2,1-4H3/b13-8+,15-10+/t12-,14-,16+,17-,18+,19-/m1/s1
InChIKeyROTIYIHXOAYCEN-GANWWIDTSA-N
MW339.48 g/mol
LogP1.22
Rot. Bonds5

About (6E,7S,8R,8aS)-6-[(E,2R,6R,7R)-6,7-dihydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol

(6E,7S,8R,8aS)-6-[(E,2R,6R,7R)-6,7-dihydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol (PubChem CID 6442501) has the molecular formula C19H33NO4 and a molecular weight of 339.48 g/mol. Its IUPAC name is (6E,7S,8R,8aS)-6-[(E,2R,6R,7R)-6,7-dihydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol.

Molecular Properties

Compound Name(6E,7S,8R,8aS)-6-[(E,2R,6R,7R)-6,7-dihydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol
PubChem CID6442501
Molecular FormulaC19H33NO4
Molecular Weight339.48 g/mol
Exact Mass339.24
IUPAC Name(6E,7S,8R,8aS)-6-[(E,2R,6R,7R)-6,7-dihydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol
SMILESC/C(=C\C[C@@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(O)[C@H]1O)[C@@H](O)[C@@H](C)O
InChIInChI=1S/C19H33NO4/c1-12(7-8-13(2)17(22)14(3)21)10-15-11-20-9-5-6-16(20)19(4,24)18(15)23/h8,10,12,14,16-18,21-24H,5-7,9,11H2,1-4H3/b13-8+,15-10+/t12-,14-,16+,17-,18+,19-/m1/s1
InChIKeyROTIYIHXOAYCEN-GANWWIDTSA-N
XLogP1.22
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6E,7S,8R,8aS)-6-[(E,2R,6R,7R)-6,7-dihydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E,7S,8R,8aS)-6-[(E,2R,6R,7R)-6,7-dihydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol?
The IUPAC name of (6E,7S,8R,8aS)-6-[(E,2R,6R,7R)-6,7-dihydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol (CID 6442501) is (6E,7S,8R,8aS)-6-[(E,2R,6R,7R)-6,7-dihydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol.
What is the SMILES notation for (6E,7S,8R,8aS)-6-[(E,2R,6R,7R)-6,7-dihydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol?
The canonical SMILES for (6E,7S,8R,8aS)-6-[(E,2R,6R,7R)-6,7-dihydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol is C/C(=C\C[C@@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(O)[C@H]1O)[C@@H](O)[C@@H](C)O.
What is the InChIKey of (6E,7S,8R,8aS)-6-[(E,2R,6R,7R)-6,7-dihydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol?
The InChIKey is ROTIYIHXOAYCEN-GANWWIDTSA-N. The full InChI is InChI=1S/C19H33NO4/c1-12(7-8-13(2)17(22)14(3)21)10-15-11-20-9-5-6-16(20)19(4,24)18(15)23/h8,10,12,14,16-18,21-24H,5-7,9,11H2,1-4H3/b13-8+,15-10+/t12-,14-,16+,17-,18+,19-/m1/s1.
What are the key properties of (6E,7S,8R,8aS)-6-[(E,2R,6R,7R)-6,7-dihydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol?
(6E,7S,8R,8aS)-6-[(E,2R,6R,7R)-6,7-dihydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol has a molecular weight of 339.48 g/mol, XLogP of 1.22, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,7S,8R,8aS)-6-[(E,2R,6R,7R)-6,7-dihydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol is sourced from PubChem (CID 6442501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).