(3aR,4R,5S,5aS,7S,9aS)-4,5,7-trihydroxy-3a,4,5,5a,6,7,8,9a-octahydro-1H-furo[3,2-e]indolizin-2-one

C10H15NO5 — CID 11075185

IUPAC(3aR,4R,5S,5aS,7S,9aS)-4,5,7-trihydroxy-3a,4,5,5a,6,7,8,9a-octahydro-1H-furo[3,2-e]indolizin-2-one
SMILESO=C1C[C@H]2[C@@H](O1)[C@H](O)[C@@H](O)[C@@H]1C[C@H](O)CN12
InChIInChI=1S/C10H15NO5/c12-4-1-5-8(14)9(15)10-6(11(5)3-4)2-7(13)16-10/h4-6,8-10,12,14-15H,1-3H2/t4-,5-,6-,8-,9+,10+/m0/s1
InChIKeyGUXCRZFLLAMLGK-HXROFGBISA-N
MW229.23 g/mol
LogP-2.16
Rot. Bonds

About (3aR,4R,5S,5aS,7S,9aS)-4,5,7-trihydroxy-3a,4,5,5a,6,7,8,9a-octahydro-1H-furo[3,2-e]indolizin-2-one

(3aR,4R,5S,5aS,7S,9aS)-4,5,7-trihydroxy-3a,4,5,5a,6,7,8,9a-octahydro-1H-furo[3,2-e]indolizin-2-one (PubChem CID 11075185) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is (3aR,4R,5S,5aS,7S,9aS)-4,5,7-trihydroxy-3a,4,5,5a,6,7,8,9a-octahydro-1H-furo[3,2-e]indolizin-2-one.

Molecular Properties

Compound Name(3aR,4R,5S,5aS,7S,9aS)-4,5,7-trihydroxy-3a,4,5,5a,6,7,8,9a-octahydro-1H-furo[3,2-e]indolizin-2-one
PubChem CID11075185
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name(3aR,4R,5S,5aS,7S,9aS)-4,5,7-trihydroxy-3a,4,5,5a,6,7,8,9a-octahydro-1H-furo[3,2-e]indolizin-2-one
SMILESO=C1C[C@H]2[C@@H](O1)[C@H](O)[C@@H](O)[C@@H]1C[C@H](O)CN12
InChIInChI=1S/C10H15NO5/c12-4-1-5-8(14)9(15)10-6(11(5)3-4)2-7(13)16-10/h4-6,8-10,12,14-15H,1-3H2/t4-,5-,6-,8-,9+,10+/m0/s1
InChIKeyGUXCRZFLLAMLGK-HXROFGBISA-N
XLogP-2.16
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 5-2.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aR,4R,5S,5aS,7S,9aS)-4,5,7-trihydroxy-3a,4,5,5a,6,7,8,9a-octahydro-1H-furo[3,2-e]indolizin-2-one with MolForge

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Related Compounds

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CID 363392
[(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate
CID 14589997
[(1S,6S,7R,8R,8aS)-6,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] octanoate
CID 14590006
ethyl (2R)-2-[(1R,3R,8aR)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate
CID 134963927
Castanospermine-6-O-decanoate
CID 363393
6-Hexanoylcastanospermine
CID 363478
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CID 494646
(1,7,8-Trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl) hexanoate
CID 494648
[(1S,6S,7S,8R)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] butanoate
CID 9859950

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,5aS,7S,9aS)-4,5,7-trihydroxy-3a,4,5,5a,6,7,8,9a-octahydro-1H-furo[3,2-e]indolizin-2-one?
The IUPAC name of (3aR,4R,5S,5aS,7S,9aS)-4,5,7-trihydroxy-3a,4,5,5a,6,7,8,9a-octahydro-1H-furo[3,2-e]indolizin-2-one (CID 11075185) is (3aR,4R,5S,5aS,7S,9aS)-4,5,7-trihydroxy-3a,4,5,5a,6,7,8,9a-octahydro-1H-furo[3,2-e]indolizin-2-one.
What is the SMILES notation for (3aR,4R,5S,5aS,7S,9aS)-4,5,7-trihydroxy-3a,4,5,5a,6,7,8,9a-octahydro-1H-furo[3,2-e]indolizin-2-one?
The canonical SMILES for (3aR,4R,5S,5aS,7S,9aS)-4,5,7-trihydroxy-3a,4,5,5a,6,7,8,9a-octahydro-1H-furo[3,2-e]indolizin-2-one is O=C1C[C@H]2[C@@H](O1)[C@H](O)[C@@H](O)[C@@H]1C[C@H](O)CN12.
What is the InChIKey of (3aR,4R,5S,5aS,7S,9aS)-4,5,7-trihydroxy-3a,4,5,5a,6,7,8,9a-octahydro-1H-furo[3,2-e]indolizin-2-one?
The InChIKey is GUXCRZFLLAMLGK-HXROFGBISA-N. The full InChI is InChI=1S/C10H15NO5/c12-4-1-5-8(14)9(15)10-6(11(5)3-4)2-7(13)16-10/h4-6,8-10,12,14-15H,1-3H2/t4-,5-,6-,8-,9+,10+/m0/s1.
What are the key properties of (3aR,4R,5S,5aS,7S,9aS)-4,5,7-trihydroxy-3a,4,5,5a,6,7,8,9a-octahydro-1H-furo[3,2-e]indolizin-2-one?
(3aR,4R,5S,5aS,7S,9aS)-4,5,7-trihydroxy-3a,4,5,5a,6,7,8,9a-octahydro-1H-furo[3,2-e]indolizin-2-one has a molecular weight of 229.23 g/mol, XLogP of -2.16, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,5aS,7S,9aS)-4,5,7-trihydroxy-3a,4,5,5a,6,7,8,9a-octahydro-1H-furo[3,2-e]indolizin-2-one is sourced from PubChem (CID 11075185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).