(E,2S,3S,7R,8Z)-8-[(8S,8aS)-8-hydroxy-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-4,7-dimethyloct-4-ene-2,3-diol

C19H33NO3 — CID 13921298

IUPAC(E,2S,3S,7R,8Z)-8-[(8S,8aS)-8-hydroxy-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-4,7-dimethyloct-4-ene-2,3-diol
SMILESC[C@H](C/C=C(\C)/[C@@H]([C@H](C)O)O)/C=C\1/C[C@]([C@@H]2CCCN2C1)(C)O
InChIInChI=1S/C19H33NO3/c1-13(7-8-14(2)18(22)15(3)21)10-16-11-19(4,23)17-6-5-9-20(17)12-16/h8,10,13,15,17-18,21-23H,5-7,9,11-12H2,1-4H3/b14-8+,16-10-/t13-,15+,17+,18+,19+/m1/s1
InChIKeyWDSCDQQQRGGVPJ-NGBGNZCZSA-N
MW323.50 g/mol
LogP1.60
Rot. Bonds5

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

(E,2S,3S,7R,8Z)-8-[(8S,8aS)-8-hydroxy-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-4,7-dimethyloct-4-ene-2,3-diol (PubChem CID 13921298) has the molecular formula C19H33NO3 and a molecular weight of 323.50 g/mol. Its IUPAC name is (E,2S,3S,7R,8Z)-8-[(8S,8aS)-8-hydroxy-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-4,7-dimethyloct-4-ene-2,3-diol.

Molecular Properties

Compound Name(E,2S,3S,7R,8Z)-8-[(8S,8aS)-8-hydroxy-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-4,7-dimethyloct-4-ene-2,3-diol
PubChem CID13921298
Molecular FormulaC19H33NO3
Molecular Weight323.50 g/mol
Exact Mass323.25
IUPAC Name(E,2S,3S,7R,8Z)-8-[(8S,8aS)-8-hydroxy-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-4,7-dimethyloct-4-ene-2,3-diol
SMILESC[C@H](C/C=C(\C)/[C@@H]([C@H](C)O)O)/C=C\1/C[C@]([C@@H]2CCCN2C1)(C)O
InChIInChI=1S/C19H33NO3/c1-13(7-8-14(2)18(22)15(3)21)10-16-11-19(4,23)17-6-5-9-20(17)12-16/h8,10,13,15,17-18,21-23H,5-7,9,11-12H2,1-4H3/b14-8+,16-10-/t13-,15+,17+,18+,19+/m1/s1
InChIKeyWDSCDQQQRGGVPJ-NGBGNZCZSA-N
XLogP1.60
TPSA63.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity473

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.50
LogP ≤ 51.60
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 (E,2S,3S,7R,8Z)-8-[(8S,8aS)-8-hydroxy-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-4,7-dimethyloct-4-ene-2,3-diol?
The IUPAC name of (E,2S,3S,7R,8Z)-8-[(8S,8aS)-8-hydroxy-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-4,7-dimethyloct-4-ene-2,3-diol (CID 13921298) is (E,2S,3S,7R,8Z)-8-[(8S,8aS)-8-hydroxy-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-4,7-dimethyloct-4-ene-2,3-diol.
What is the SMILES notation for (E,2S,3S,7R,8Z)-8-[(8S,8aS)-8-hydroxy-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-4,7-dimethyloct-4-ene-2,3-diol?
The canonical SMILES for (E,2S,3S,7R,8Z)-8-[(8S,8aS)-8-hydroxy-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-4,7-dimethyloct-4-ene-2,3-diol is C[C@H](C/C=C(\C)/[C@@H]([C@H](C)O)O)/C=C\1/C[C@]([C@@H]2CCCN2C1)(C)O.
What is the InChIKey of (E,2S,3S,7R,8Z)-8-[(8S,8aS)-8-hydroxy-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-4,7-dimethyloct-4-ene-2,3-diol?
The InChIKey is WDSCDQQQRGGVPJ-NGBGNZCZSA-N. The full InChI is InChI=1S/C19H33NO3/c1-13(7-8-14(2)18(22)15(3)21)10-16-11-19(4,23)17-6-5-9-20(17)12-16/h8,10,13,15,17-18,21-23H,5-7,9,11-12H2,1-4H3/b14-8+,16-10-/t13-,15+,17+,18+,19+/m1/s1.
What are the key properties of (E,2S,3S,7R,8Z)-8-[(8S,8aS)-8-hydroxy-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-4,7-dimethyloct-4-ene-2,3-diol?
(E,2S,3S,7R,8Z)-8-[(8S,8aS)-8-hydroxy-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-4,7-dimethyloct-4-ene-2,3-diol has a molecular weight of 323.50 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S,7R,8Z)-8-[(8S,8aS)-8-hydroxy-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-4,7-dimethyloct-4-ene-2,3-diol is sourced from PubChem (CID 13921298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).