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

C19H33NO3 — CID 101173204

IUPAC(E,2R,3R,7R,8Z)-8-[(8S)-8-hydroxy-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-4,7-dimethyloct-4-ene-2,3-diol
SMILESC/C(=C\C[C@@H](C)/C=C1\CN2CCCC2[C@@](C)(O)C1)[C@@H](O)[C@@H](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-JSBJUGSQSA-N
MW323.48 g/mol
LogP2.25
Rot. Bonds5

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

(E,2R,3R,7R,8Z)-8-[(8S)-8-hydroxy-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-4,7-dimethyloct-4-ene-2,3-diol (PubChem CID 101173204) has the molecular formula C19H33NO3 and a molecular weight of 323.48 g/mol. Its IUPAC name is (E,2R,3R,7R,8Z)-8-[(8S)-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,2R,3R,7R,8Z)-8-[(8S)-8-hydroxy-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-4,7-dimethyloct-4-ene-2,3-diol
PubChem CID101173204
Molecular FormulaC19H33NO3
Molecular Weight323.48 g/mol
Exact Mass323.25
IUPAC Name(E,2R,3R,7R,8Z)-8-[(8S)-8-hydroxy-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-4,7-dimethyloct-4-ene-2,3-diol
SMILESC/C(=C\C[C@@H](C)/C=C1\CN2CCCC2[C@@](C)(O)C1)[C@@H](O)[C@@H](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-JSBJUGSQSA-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'}

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

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Launch Full Analysis

Related Compounds

(6Z)-6-(4-hydroxy-2-methylpentylidene)-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol
CID 91724243
(E,7R,8Z)-8-[(1S)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-en-2-one
CID 101351564
(6Z,8S,8aS)-8-methyl-6-(2-methylpropylidene)-1,2,3,5,7,8a-hexahydroindolizin-8-ol
CID 10987517
(6Z,8S,8aS)-8-methyl-6-[(2R)-2-methyloctylidene]-1,2,3,5,7,8a-hexahydroindolizin-8-ol
CID 10356275
(E,8Z)-4,7-dimethyl-8-(8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene)oct-4-en-3-ol
CID 91721015
6-(6-hydroxy-2,5-dimethyloctylidene)-8-methyl-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol
CID 551111
cis-(1R,2R)-1-methyl-2-pyrrolidin-1-ylcyclohexan-1-ol
CID 101409360
6-chloro-6,8-dimethyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol
CID 86147985
(1S,3E)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-1-ol
CID 177401033
1-[(2,6-dimethylphenyl)methyl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol
CID 82856895
(1S,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-ol
CID 163074803
(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-ol
CID 101202509

Frequently Asked Questions

What is the IUPAC name of (E,2R,3R,7R,8Z)-8-[(8S)-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,2R,3R,7R,8Z)-8-[(8S)-8-hydroxy-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-4,7-dimethyloct-4-ene-2,3-diol (CID 101173204) is (E,2R,3R,7R,8Z)-8-[(8S)-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,2R,3R,7R,8Z)-8-[(8S)-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,2R,3R,7R,8Z)-8-[(8S)-8-hydroxy-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-4,7-dimethyloct-4-ene-2,3-diol is C/C(=C\C[C@@H](C)/C=C1\CN2CCCC2[C@@](C)(O)C1)[C@@H](O)[C@@H](C)O.
What is the InChIKey of (E,2R,3R,7R,8Z)-8-[(8S)-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-JSBJUGSQSA-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,2R,3R,7R,8Z)-8-[(8S)-8-hydroxy-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-4,7-dimethyloct-4-ene-2,3-diol?
(E,2R,3R,7R,8Z)-8-[(8S)-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 323.48 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 (E,2R,3R,7R,8Z)-8-[(8S)-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 101173204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).