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

C9H17NO4 — CID 10488362

IUPAC(1S,6S,7R,8R,8aR)-8-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7-triol
SMILESCO[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12
InChIInChI=1S/C9H17NO4/c1-14-9-7-5(11)2-3-10(7)4-6(12)8(9)13/h5-9,11-13H,2-4H2,1H3/t5-,6-,7+,8+,9+/m0/s1
InChIKeyXJCVSLVVHTZUMX-OFPUPOEVSA-N
MW203.24 g/mol
LogP-1.83
Rot. Bonds1

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

(1S,6S,7R,8R,8aR)-8-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7-triol (PubChem CID 10488362) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (1S,6S,7R,8R,8aR)-8-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7-triol.

Molecular Properties

Compound Name(1S,6S,7R,8R,8aR)-8-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7-triol
PubChem CID10488362
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(1S,6S,7R,8R,8aR)-8-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7-triol
SMILESCO[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12
InChIInChI=1S/C9H17NO4/c1-14-9-7-5(11)2-3-10(7)4-6(12)8(9)13/h5-9,11-13H,2-4H2,1H3/t5-,6-,7+,8+,9+/m0/s1
InChIKeyXJCVSLVVHTZUMX-OFPUPOEVSA-N
XLogP-1.83
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-1.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,7R,8R,8aR)-8-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7-triol?
The IUPAC name of (1S,6S,7R,8R,8aR)-8-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7-triol (CID 10488362) is (1S,6S,7R,8R,8aR)-8-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7-triol.
What is the SMILES notation for (1S,6S,7R,8R,8aR)-8-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7-triol?
The canonical SMILES for (1S,6S,7R,8R,8aR)-8-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7-triol is CO[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12.
What is the InChIKey of (1S,6S,7R,8R,8aR)-8-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7-triol?
The InChIKey is XJCVSLVVHTZUMX-OFPUPOEVSA-N. The full InChI is InChI=1S/C9H17NO4/c1-14-9-7-5(11)2-3-10(7)4-6(12)8(9)13/h5-9,11-13H,2-4H2,1H3/t5-,6-,7+,8+,9+/m0/s1.
What are the key properties of (1S,6S,7R,8R,8aR)-8-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7-triol?
(1S,6S,7R,8R,8aR)-8-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7-triol has a molecular weight of 203.24 g/mol, XLogP of -1.83, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7R,8R,8aR)-8-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7-triol is sourced from PubChem (CID 10488362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).