(E,2R,3R,7R,8Z)-8-[(1S,9aS)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-ene-2,3-diol

C20H35NO3 — CID 146168148

IUPAC(E,2R,3R,7R,8Z)-8-[(1S,9aS)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-ene-2,3-diol
SMILESC/C(=C\C[C@@H](C)/C=C1\CN2CCCC[C@H]2[C@@](C)(O)C1)[C@@H](O)[C@@H](C)O
InChIInChI=1S/C20H35NO3/c1-14(8-9-15(2)19(23)16(3)22)11-17-12-20(4,24)18-7-5-6-10-21(18)13-17/h9,11,14,16,18-19,22-24H,5-8,10,12-13H2,1-4H3/b15-9+,17-11-/t14-,16-,18+,19-,20+/m1/s1
InChIKeyAHOCFQLZGPIQPR-GDNNOGKFSA-N
MW337.50 g/mol
LogP2.64
Rot. Bonds5

About (E,2R,3R,7R,8Z)-8-[(1S,9aS)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-ene-2,3-diol

(E,2R,3R,7R,8Z)-8-[(1S,9aS)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-ene-2,3-diol (PubChem CID 146168148) has the molecular formula C20H35NO3 and a molecular weight of 337.50 g/mol. Its IUPAC name is (E,2R,3R,7R,8Z)-8-[(1S,9aS)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-ene-2,3-diol.

Molecular Properties

Compound Name(E,2R,3R,7R,8Z)-8-[(1S,9aS)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-ene-2,3-diol
PubChem CID146168148
Molecular FormulaC20H35NO3
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Name(E,2R,3R,7R,8Z)-8-[(1S,9aS)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-ene-2,3-diol
SMILESC/C(=C\C[C@@H](C)/C=C1\CN2CCCC[C@H]2[C@@](C)(O)C1)[C@@H](O)[C@@H](C)O
InChIInChI=1S/C20H35NO3/c1-14(8-9-15(2)19(23)16(3)22)11-17-12-20(4,24)18-7-5-6-10-21(18)13-17/h9,11,14,16,18-19,22-24H,5-8,10,12-13H2,1-4H3/b15-9+,17-11-/t14-,16-,18+,19-,20+/m1/s1
InChIKeyAHOCFQLZGPIQPR-GDNNOGKFSA-N
XLogP2.64
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.50
LogP ≤ 52.64
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,2R,3R,7R,8Z)-8-[(1S,9aS)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-ene-2,3-diol?
The IUPAC name of (E,2R,3R,7R,8Z)-8-[(1S,9aS)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-ene-2,3-diol (CID 146168148) is (E,2R,3R,7R,8Z)-8-[(1S,9aS)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-ene-2,3-diol.
What is the SMILES notation for (E,2R,3R,7R,8Z)-8-[(1S,9aS)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-ene-2,3-diol?
The canonical SMILES for (E,2R,3R,7R,8Z)-8-[(1S,9aS)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-ene-2,3-diol is C/C(=C\C[C@@H](C)/C=C1\CN2CCCC[C@H]2[C@@](C)(O)C1)[C@@H](O)[C@@H](C)O.
What is the InChIKey of (E,2R,3R,7R,8Z)-8-[(1S,9aS)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-ene-2,3-diol?
The InChIKey is AHOCFQLZGPIQPR-GDNNOGKFSA-N. The full InChI is InChI=1S/C20H35NO3/c1-14(8-9-15(2)19(23)16(3)22)11-17-12-20(4,24)18-7-5-6-10-21(18)13-17/h9,11,14,16,18-19,22-24H,5-8,10,12-13H2,1-4H3/b15-9+,17-11-/t14-,16-,18+,19-,20+/m1/s1.
What are the key properties of (E,2R,3R,7R,8Z)-8-[(1S,9aS)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-ene-2,3-diol?
(E,2R,3R,7R,8Z)-8-[(1S,9aS)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-ene-2,3-diol has a molecular weight of 337.50 g/mol, XLogP of 2.64, 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-[(1S,9aS)-1-hydroxy-1-methyl-4,6,7,8,9,9a-hexahydro-2H-quinolizin-3-ylidene]-4,7-dimethyloct-4-ene-2,3-diol is sourced from PubChem (CID 146168148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).