(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol

C23H35NO2 — CID 5470307

IUPAC(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol
SMILESCCCC[C@@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C23H35NO2/c1-4-5-10-18(2)15-20-16-24-14-9-13-21(24)23(3,22(20)25)26-17-19-11-7-6-8-12-19/h6-8,11-12,15,18,21-22,25H,4-5,9-10,13-14,16-17H2,1-3H3/b20-15+/t18-,21+,22-,23-/m1/s1
InChIKeyOQYDSVGYSHAEGF-HZGJPHOCSA-N
MW357.54 g/mol
LogP4.55
Rot. Bonds7

About (6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol

(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol (PubChem CID 5470307) has the molecular formula C23H35NO2 and a molecular weight of 357.54 g/mol. Its IUPAC name is (6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol.

Molecular Properties

Compound Name(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol
PubChem CID5470307
Molecular FormulaC23H35NO2
Molecular Weight357.54 g/mol
Exact Mass357.27
IUPAC Name(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol
SMILESCCCC[C@@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C23H35NO2/c1-4-5-10-18(2)15-20-16-24-14-9-13-21(24)23(3,22(20)25)26-17-19-11-7-6-8-12-19/h6-8,11-12,15,18,21-22,25H,4-5,9-10,13-14,16-17H2,1-3H3/b20-15+/t18-,21+,22-,23-/m1/s1
InChIKeyOQYDSVGYSHAEGF-HZGJPHOCSA-N
XLogP4.55
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol?
The IUPAC name of (6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol (CID 5470307) is (6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol.
What is the SMILES notation for (6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol?
The canonical SMILES for (6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol is CCCC[C@@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(OCc2ccccc2)[C@@H]1O.
What is the InChIKey of (6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol?
The InChIKey is OQYDSVGYSHAEGF-HZGJPHOCSA-N. The full InChI is InChI=1S/C23H35NO2/c1-4-5-10-18(2)15-20-16-24-14-9-13-21(24)23(3,22(20)25)26-17-19-11-7-6-8-12-19/h6-8,11-12,15,18,21-22,25H,4-5,9-10,13-14,16-17H2,1-3H3/b20-15+/t18-,21+,22-,23-/m1/s1.
What are the key properties of (6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol?
(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol has a molecular weight of 357.54 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol is sourced from PubChem (CID 5470307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).