(1S,6S,7R,8R,8aR)-6-but-3-enyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,7,8-triol

C12H21NO3 — CID 159763396

IUPAC(1S,6S,7R,8R,8aR)-6-but-3-enyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,7,8-triol
SMILESC=CCC[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H21NO3/c1-2-3-4-8-7-13-6-5-9(14)10(13)12(16)11(8)15/h2,8-12,14-16H,1,3-7H2/t8-,9-,10+,11+,12+/m0/s1
InChIKeyNFENHVZWPSOHJZ-PREPNJAASA-N
MW227.30 g/mol
LogP-0.26
Rot. Bonds3

About (1S,6S,7R,8R,8aR)-6-but-3-enyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,7,8-triol

(1S,6S,7R,8R,8aR)-6-but-3-enyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,7,8-triol (PubChem CID 159763396) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (1S,6S,7R,8R,8aR)-6-but-3-enyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,7,8-triol.

Molecular Properties

Compound Name(1S,6S,7R,8R,8aR)-6-but-3-enyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,7,8-triol
PubChem CID159763396
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(1S,6S,7R,8R,8aR)-6-but-3-enyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,7,8-triol
SMILESC=CCC[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H21NO3/c1-2-3-4-8-7-13-6-5-9(14)10(13)12(16)11(8)15/h2,8-12,14-16H,1,3-7H2/t8-,9-,10+,11+,12+/m0/s1
InChIKeyNFENHVZWPSOHJZ-PREPNJAASA-N
XLogP-0.26
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S,6S,7S,8R)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]butanoic acid
CID 45110293
(1S,6S,7S,8R)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol
CID 130756850
(1S,6R,7R,8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol
CID 11052417
(1R,2S,7R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 11252155
(2R,7R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 153057468
(1S,6S,7S,8R,8aR)-6-fluoro-1,2,3,5,6,7,8,8a-octahydroindolizine-1,7,8-triol
CID 14636219
(1R,7R,8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,7,8-tetrol
CID 143167608
N-[(6S,7R,8R)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]propanamide
CID 138727871
[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 2-ethylbutanoate
CID 11529366
(1S,6S,8S)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,8-triol
CID 14655858
8-amino-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7-triol
CID 85195122
4-but-3-enyl-3-methylcyclohexan-1-ol
CID 22909858

Frequently Asked Questions

What is the IUPAC name of (1S,6S,7R,8R,8aR)-6-but-3-enyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,7,8-triol?
The IUPAC name of (1S,6S,7R,8R,8aR)-6-but-3-enyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,7,8-triol (CID 159763396) is (1S,6S,7R,8R,8aR)-6-but-3-enyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,7,8-triol.
What is the SMILES notation for (1S,6S,7R,8R,8aR)-6-but-3-enyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,7,8-triol?
The canonical SMILES for (1S,6S,7R,8R,8aR)-6-but-3-enyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,7,8-triol is C=CCC[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,6S,7R,8R,8aR)-6-but-3-enyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,7,8-triol?
The InChIKey is NFENHVZWPSOHJZ-PREPNJAASA-N. The full InChI is InChI=1S/C12H21NO3/c1-2-3-4-8-7-13-6-5-9(14)10(13)12(16)11(8)15/h2,8-12,14-16H,1,3-7H2/t8-,9-,10+,11+,12+/m0/s1.
What are the key properties of (1S,6S,7R,8R,8aR)-6-but-3-enyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,7,8-triol?
(1S,6S,7R,8R,8aR)-6-but-3-enyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,7,8-triol has a molecular weight of 227.30 g/mol, XLogP of -0.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7R,8R,8aR)-6-but-3-enyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,7,8-triol is sourced from PubChem (CID 159763396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).