(6R,7R,8R,8aR)-6,7,8-trihydroxy-8a-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one

C16H21NO5 — CID 122191255

IUPAC(6R,7R,8R,8aR)-6,7,8-trihydroxy-8a-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one
SMILESO=C1CC[C@@]2(COCc3ccccc3)[C@@H](O)[C@H](O)[C@H](O)CN12
InChIInChI=1S/C16H21NO5/c18-12-8-17-13(19)6-7-16(17,15(21)14(12)20)10-22-9-11-4-2-1-3-5-11/h1-5,12,14-15,18,20-21H,6-10H2/t12-,14-,15+,16-/m1/s1
InChIKeyWZFPQQJRQINDHL-DMRZNYOFSA-N
MW307.35 g/mol
LogP-0.34
Rot. Bonds4

About (6R,7R,8R,8aR)-6,7,8-trihydroxy-8a-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one

(6R,7R,8R,8aR)-6,7,8-trihydroxy-8a-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one (PubChem CID 122191255) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (6R,7R,8R,8aR)-6,7,8-trihydroxy-8a-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one.

Molecular Properties

Compound Name(6R,7R,8R,8aR)-6,7,8-trihydroxy-8a-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one
PubChem CID122191255
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(6R,7R,8R,8aR)-6,7,8-trihydroxy-8a-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one
SMILESO=C1CC[C@@]2(COCc3ccccc3)[C@@H](O)[C@H](O)[C@H](O)CN12
InChIInChI=1S/C16H21NO5/c18-12-8-17-13(19)6-7-16(17,15(21)14(12)20)10-22-9-11-4-2-1-3-5-11/h1-5,12,14-15,18,20-21H,6-10H2/t12-,14-,15+,16-/m1/s1
InChIKeyWZFPQQJRQINDHL-DMRZNYOFSA-N
XLogP-0.34
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R,7R,8R,8aR)-6,7,8-trihydroxy-8a-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one?
The IUPAC name of (6R,7R,8R,8aR)-6,7,8-trihydroxy-8a-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one (CID 122191255) is (6R,7R,8R,8aR)-6,7,8-trihydroxy-8a-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one.
What is the SMILES notation for (6R,7R,8R,8aR)-6,7,8-trihydroxy-8a-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one?
The canonical SMILES for (6R,7R,8R,8aR)-6,7,8-trihydroxy-8a-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one is O=C1CC[C@@]2(COCc3ccccc3)[C@@H](O)[C@H](O)[C@H](O)CN12.
What is the InChIKey of (6R,7R,8R,8aR)-6,7,8-trihydroxy-8a-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one?
The InChIKey is WZFPQQJRQINDHL-DMRZNYOFSA-N. The full InChI is InChI=1S/C16H21NO5/c18-12-8-17-13(19)6-7-16(17,15(21)14(12)20)10-22-9-11-4-2-1-3-5-11/h1-5,12,14-15,18,20-21H,6-10H2/t12-,14-,15+,16-/m1/s1.
What are the key properties of (6R,7R,8R,8aR)-6,7,8-trihydroxy-8a-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one?
(6R,7R,8R,8aR)-6,7,8-trihydroxy-8a-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one has a molecular weight of 307.35 g/mol, XLogP of -0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R,8R,8aR)-6,7,8-trihydroxy-8a-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one is sourced from PubChem (CID 122191255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).