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

C19H33NO3 — CID 11461473

IUPAC(6E,7R,8R,8aS)-6-[(E,2R,6S)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol
SMILESCC[C@H](O)/C(C)=C/C[C@@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(O)[C@@H]1O
InChIInChI=1S/C19H33NO3/c1-5-16(21)14(3)9-8-13(2)11-15-12-20-10-6-7-17(20)19(4,23)18(15)22/h9,11,13,16-18,21-23H,5-8,10,12H2,1-4H3/b14-9+,15-11+/t13-,16+,17+,18-,19-/m1/s1
InChIKeyDQSBNMJLDZIARX-HPWWFJFGSA-N
MW323.48 g/mol
LogP2.25
Rot. Bonds5

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

(6E,7R,8R,8aS)-6-[(E,2R,6S)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol (PubChem CID 11461473) has the molecular formula C19H33NO3 and a molecular weight of 323.48 g/mol. Its IUPAC name is (6E,7R,8R,8aS)-6-[(E,2R,6S)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol.

Molecular Properties

Compound Name(6E,7R,8R,8aS)-6-[(E,2R,6S)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol
PubChem CID11461473
Molecular FormulaC19H33NO3
Molecular Weight323.48 g/mol
Exact Mass323.25
IUPAC Name(6E,7R,8R,8aS)-6-[(E,2R,6S)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol
SMILESCC[C@H](O)/C(C)=C/C[C@@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(O)[C@@H]1O
InChIInChI=1S/C19H33NO3/c1-5-16(21)14(3)9-8-13(2)11-15-12-20-10-6-7-17(20)19(4,23)18(15)22/h9,11,13,16-18,21-23H,5-8,10,12H2,1-4H3/b14-9+,15-11+/t13-,16+,17+,18-,19-/m1/s1
InChIKeyDQSBNMJLDZIARX-HPWWFJFGSA-N
XLogP2.25
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E,7R,8R,8aS)-6-[(E,2R,6S)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol?
The IUPAC name of (6E,7R,8R,8aS)-6-[(E,2R,6S)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol (CID 11461473) is (6E,7R,8R,8aS)-6-[(E,2R,6S)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol.
What is the SMILES notation for (6E,7R,8R,8aS)-6-[(E,2R,6S)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol?
The canonical SMILES for (6E,7R,8R,8aS)-6-[(E,2R,6S)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol is CC[C@H](O)/C(C)=C/C[C@@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(O)[C@@H]1O.
What is the InChIKey of (6E,7R,8R,8aS)-6-[(E,2R,6S)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol?
The InChIKey is DQSBNMJLDZIARX-HPWWFJFGSA-N. The full InChI is InChI=1S/C19H33NO3/c1-5-16(21)14(3)9-8-13(2)11-15-12-20-10-6-7-17(20)19(4,23)18(15)22/h9,11,13,16-18,21-23H,5-8,10,12H2,1-4H3/b14-9+,15-11+/t13-,16+,17+,18-,19-/m1/s1.
What are the key properties of (6E,7R,8R,8aS)-6-[(E,2R,6S)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol?
(6E,7R,8R,8aS)-6-[(E,2R,6S)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol has a molecular weight of 323.48 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,7R,8R,8aS)-6-[(E,2R,6S)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol is sourced from PubChem (CID 11461473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).