(6S,7S,8S,8aS)-6,7,8-trihydroxy-8a-methoxy-1,2,5,6,7,8-hexahydroindolizin-3-one

C9H15NO5 — CID 10584860

IUPAC(6S,7S,8S,8aS)-6,7,8-trihydroxy-8a-methoxy-1,2,5,6,7,8-hexahydroindolizin-3-one
SMILESCO[C@]12CCC(=O)N1C[C@H](O)[C@H](O)[C@@H]2O
InChIInChI=1S/C9H15NO5/c1-15-9-3-2-6(12)10(9)4-5(11)7(13)8(9)14/h5,7-8,11,13-14H,2-4H2,1H3/t5-,7-,8-,9-/m0/s1
InChIKeyUCYUNVMMPYEBEI-ZITKLIBNSA-N
MW217.22 g/mol
LogP-1.95
Rot. Bonds1

About (6S,7S,8S,8aS)-6,7,8-trihydroxy-8a-methoxy-1,2,5,6,7,8-hexahydroindolizin-3-one

(6S,7S,8S,8aS)-6,7,8-trihydroxy-8a-methoxy-1,2,5,6,7,8-hexahydroindolizin-3-one (PubChem CID 10584860) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is (6S,7S,8S,8aS)-6,7,8-trihydroxy-8a-methoxy-1,2,5,6,7,8-hexahydroindolizin-3-one.

Molecular Properties

Compound Name(6S,7S,8S,8aS)-6,7,8-trihydroxy-8a-methoxy-1,2,5,6,7,8-hexahydroindolizin-3-one
PubChem CID10584860
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name(6S,7S,8S,8aS)-6,7,8-trihydroxy-8a-methoxy-1,2,5,6,7,8-hexahydroindolizin-3-one
SMILESCO[C@]12CCC(=O)N1C[C@H](O)[C@H](O)[C@@H]2O
InChIInChI=1S/C9H15NO5/c1-15-9-3-2-6(12)10(9)4-5(11)7(13)8(9)14/h5,7-8,11,13-14H,2-4H2,1H3/t5-,7-,8-,9-/m0/s1
InChIKeyUCYUNVMMPYEBEI-ZITKLIBNSA-N
XLogP-1.95
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-1.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S,7S,8S,8aS)-6,7,8-trihydroxy-8a-methoxy-1,2,5,6,7,8-hexahydroindolizin-3-one?
The IUPAC name of (6S,7S,8S,8aS)-6,7,8-trihydroxy-8a-methoxy-1,2,5,6,7,8-hexahydroindolizin-3-one (CID 10584860) is (6S,7S,8S,8aS)-6,7,8-trihydroxy-8a-methoxy-1,2,5,6,7,8-hexahydroindolizin-3-one.
What is the SMILES notation for (6S,7S,8S,8aS)-6,7,8-trihydroxy-8a-methoxy-1,2,5,6,7,8-hexahydroindolizin-3-one?
The canonical SMILES for (6S,7S,8S,8aS)-6,7,8-trihydroxy-8a-methoxy-1,2,5,6,7,8-hexahydroindolizin-3-one is CO[C@]12CCC(=O)N1C[C@H](O)[C@H](O)[C@@H]2O.
What is the InChIKey of (6S,7S,8S,8aS)-6,7,8-trihydroxy-8a-methoxy-1,2,5,6,7,8-hexahydroindolizin-3-one?
The InChIKey is UCYUNVMMPYEBEI-ZITKLIBNSA-N. The full InChI is InChI=1S/C9H15NO5/c1-15-9-3-2-6(12)10(9)4-5(11)7(13)8(9)14/h5,7-8,11,13-14H,2-4H2,1H3/t5-,7-,8-,9-/m0/s1.
What are the key properties of (6S,7S,8S,8aS)-6,7,8-trihydroxy-8a-methoxy-1,2,5,6,7,8-hexahydroindolizin-3-one?
(6S,7S,8S,8aS)-6,7,8-trihydroxy-8a-methoxy-1,2,5,6,7,8-hexahydroindolizin-3-one has a molecular weight of 217.22 g/mol, XLogP of -1.95, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,8S,8aS)-6,7,8-trihydroxy-8a-methoxy-1,2,5,6,7,8-hexahydroindolizin-3-one is sourced from PubChem (CID 10584860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).