(E,3R,4S)-7-[(5S,8R,8aS)-8-ethyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-6-en-1-yne-3,4-diol

C17H27NO2 — CID 162955929

IUPAC(E,3R,4S)-7-[(5S,8R,8aS)-8-ethyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-6-en-1-yne-3,4-diol
SMILESC#C[C@@H](O)[C@@H](O)C/C=C/[C@@H]1CC[C@@H](CC)[C@@H]2CCCN12
InChIInChI=1S/C17H27NO2/c1-3-13-10-11-14(18-12-6-8-15(13)18)7-5-9-17(20)16(19)4-2/h2,5,7,13-17,19-20H,3,6,8-12H2,1H3/b7-5+/t13-,14-,15+,16-,17+/m1/s1
InChIKeyBJZNKVVNWYSPBY-YXJVKMGSSA-N
MW277.41 g/mol
LogP1.94
Rot. Bonds5

About (E,3R,4S)-7-[(5S,8R,8aS)-8-ethyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-6-en-1-yne-3,4-diol

(E,3R,4S)-7-[(5S,8R,8aS)-8-ethyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-6-en-1-yne-3,4-diol (PubChem CID 162955929) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is (E,3R,4S)-7-[(5S,8R,8aS)-8-ethyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-6-en-1-yne-3,4-diol.

Molecular Properties

Compound Name(E,3R,4S)-7-[(5S,8R,8aS)-8-ethyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-6-en-1-yne-3,4-diol
PubChem CID162955929
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name(E,3R,4S)-7-[(5S,8R,8aS)-8-ethyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-6-en-1-yne-3,4-diol
SMILESC#C[C@@H](O)[C@@H](O)C/C=C/[C@@H]1CC[C@@H](CC)[C@@H]2CCCN12
InChIInChI=1S/C17H27NO2/c1-3-13-10-11-14(18-12-6-8-15(13)18)7-5-9-17(20)16(19)4-2/h2,5,7,13-17,19-20H,3,6,8-12H2,1H3/b7-5+/t13-,14-,15+,16-,17+/m1/s1
InChIKeyBJZNKVVNWYSPBY-YXJVKMGSSA-N
XLogP1.94
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,3R,4S)-7-[(5S,8R,8aS)-8-ethyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-6-en-1-yne-3,4-diol with MolForge

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Related Compounds

(6R,Z)-6-Methyl-7-((8R,8aS)-8-methylhexahydroindolizin-6(5H)-ylidene)heptane-2,3-diol
CID 91695465
(Z)-9-((5R,8R,8aS)-8-Methyloctahydroindolizin-5-yl)non-5-en-2-ol
CID 91716154
(5R,Z)-5-Methyl-6-((8R,8aS)-8-methylhexahydroindolizin-6(5H)-ylidene)hexan-2-ol
CID 91721003
5-methyl-6-(8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene)hexan-2-ol
CID 86181485
7-(8-Ethyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl)hept-6-en-1-yne-3,4-diol
CID 162955928
(2R,5R,6Z)-6-[(8R,8aS)-8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene]-5-methylhexan-2-ol
CID 177458382
(2S,5R,6Z)-6-[(8R,8aS)-8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene]-5-methylhexan-2-ol
CID 177585586

Frequently Asked Questions

What is the IUPAC name of (E,3R,4S)-7-[(5S,8R,8aS)-8-ethyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-6-en-1-yne-3,4-diol?
The IUPAC name of (E,3R,4S)-7-[(5S,8R,8aS)-8-ethyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-6-en-1-yne-3,4-diol (CID 162955929) is (E,3R,4S)-7-[(5S,8R,8aS)-8-ethyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-6-en-1-yne-3,4-diol.
What is the SMILES notation for (E,3R,4S)-7-[(5S,8R,8aS)-8-ethyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-6-en-1-yne-3,4-diol?
The canonical SMILES for (E,3R,4S)-7-[(5S,8R,8aS)-8-ethyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-6-en-1-yne-3,4-diol is C#C[C@@H](O)[C@@H](O)C/C=C/[C@@H]1CC[C@@H](CC)[C@@H]2CCCN12.
What is the InChIKey of (E,3R,4S)-7-[(5S,8R,8aS)-8-ethyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-6-en-1-yne-3,4-diol?
The InChIKey is BJZNKVVNWYSPBY-YXJVKMGSSA-N. The full InChI is InChI=1S/C17H27NO2/c1-3-13-10-11-14(18-12-6-8-15(13)18)7-5-9-17(20)16(19)4-2/h2,5,7,13-17,19-20H,3,6,8-12H2,1H3/b7-5+/t13-,14-,15+,16-,17+/m1/s1.
What are the key properties of (E,3R,4S)-7-[(5S,8R,8aS)-8-ethyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-6-en-1-yne-3,4-diol?
(E,3R,4S)-7-[(5S,8R,8aS)-8-ethyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-6-en-1-yne-3,4-diol has a molecular weight of 277.41 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4S)-7-[(5S,8R,8aS)-8-ethyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-6-en-1-yne-3,4-diol is sourced from PubChem (CID 162955929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).