(1S,2R,8R,8aR)-7-ethoxy-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

C10H17NO5 — CID 22857242

IUPAC(1S,2R,8R,8aR)-7-ethoxy-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCCOC1CC(=O)N2C[C@@H](O)[C@@H](O)[C@@H]2[C@H]1O
InChIInChI=1S/C10H17NO5/c1-2-16-6-3-7(13)11-4-5(12)9(14)8(11)10(6)15/h5-6,8-10,12,14-15H,2-4H2,1H3/t5-,6?,8-,9-,10+/m1/s1
InChIKeyOONULGCVSMVUAX-JXWPGTDQSA-N
MW231.25 g/mol
LogP-1.91
Rot. Bonds2

About (1S,2R,8R,8aR)-7-ethoxy-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

(1S,2R,8R,8aR)-7-ethoxy-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 22857242) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is (1S,2R,8R,8aR)-7-ethoxy-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(1S,2R,8R,8aR)-7-ethoxy-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID22857242
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name(1S,2R,8R,8aR)-7-ethoxy-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCCOC1CC(=O)N2C[C@@H](O)[C@@H](O)[C@@H]2[C@H]1O
InChIInChI=1S/C10H17NO5/c1-2-16-6-3-7(13)11-4-5(12)9(14)8(11)10(6)15/h5-6,8-10,12,14-15H,2-4H2,1H3/t5-,6?,8-,9-,10+/m1/s1
InChIKeyOONULGCVSMVUAX-JXWPGTDQSA-N
XLogP-1.91
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-1.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,8R,8aR)-7-ethoxy-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (1S,2R,8R,8aR)-7-ethoxy-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 22857242) is (1S,2R,8R,8aR)-7-ethoxy-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (1S,2R,8R,8aR)-7-ethoxy-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (1S,2R,8R,8aR)-7-ethoxy-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is CCOC1CC(=O)N2C[C@@H](O)[C@@H](O)[C@@H]2[C@H]1O.
What is the InChIKey of (1S,2R,8R,8aR)-7-ethoxy-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is OONULGCVSMVUAX-JXWPGTDQSA-N. The full InChI is InChI=1S/C10H17NO5/c1-2-16-6-3-7(13)11-4-5(12)9(14)8(11)10(6)15/h5-6,8-10,12,14-15H,2-4H2,1H3/t5-,6?,8-,9-,10+/m1/s1.
What are the key properties of (1S,2R,8R,8aR)-7-ethoxy-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(1S,2R,8R,8aR)-7-ethoxy-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 231.25 g/mol, XLogP of -1.91, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,8R,8aR)-7-ethoxy-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 22857242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).