(1S,2R,3R,8aS)-1,2-dihydroxy-3-(hydroxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one

C9H13NO4 — CID 102150867

IUPAC(1S,2R,3R,8aS)-1,2-dihydroxy-3-(hydroxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESO=C1C=CC[C@H]2[C@H](O)[C@H](O)[C@@H](CO)N12
InChIInChI=1S/C9H13NO4/c11-4-6-9(14)8(13)5-2-1-3-7(12)10(5)6/h1,3,5-6,8-9,11,13-14H,2,4H2/t5-,6+,8-,9+/m0/s1
InChIKeyYIFLOYZRLHWDRX-JWIUVKOKSA-N
MW199.21 g/mol
LogP-1.76
Rot. Bonds1

About (1S,2R,3R,8aS)-1,2-dihydroxy-3-(hydroxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one

(1S,2R,3R,8aS)-1,2-dihydroxy-3-(hydroxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 102150867) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (1S,2R,3R,8aS)-1,2-dihydroxy-3-(hydroxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(1S,2R,3R,8aS)-1,2-dihydroxy-3-(hydroxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID102150867
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(1S,2R,3R,8aS)-1,2-dihydroxy-3-(hydroxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESO=C1C=CC[C@H]2[C@H](O)[C@H](O)[C@@H](CO)N12
InChIInChI=1S/C9H13NO4/c11-4-6-9(14)8(13)5-2-1-3-7(12)10(5)6/h1,3,5-6,8-9,11,13-14H,2,4H2/t5-,6+,8-,9+/m0/s1
InChIKeyYIFLOYZRLHWDRX-JWIUVKOKSA-N
XLogP-1.76
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-1.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,8aS)-1,2-dihydroxy-3-(hydroxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (1S,2R,3R,8aS)-1,2-dihydroxy-3-(hydroxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 102150867) is (1S,2R,3R,8aS)-1,2-dihydroxy-3-(hydroxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (1S,2R,3R,8aS)-1,2-dihydroxy-3-(hydroxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (1S,2R,3R,8aS)-1,2-dihydroxy-3-(hydroxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is O=C1C=CC[C@H]2[C@H](O)[C@H](O)[C@@H](CO)N12.
What is the InChIKey of (1S,2R,3R,8aS)-1,2-dihydroxy-3-(hydroxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is YIFLOYZRLHWDRX-JWIUVKOKSA-N. The full InChI is InChI=1S/C9H13NO4/c11-4-6-9(14)8(13)5-2-1-3-7(12)10(5)6/h1,3,5-6,8-9,11,13-14H,2,4H2/t5-,6+,8-,9+/m0/s1.
What are the key properties of (1S,2R,3R,8aS)-1,2-dihydroxy-3-(hydroxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(1S,2R,3R,8aS)-1,2-dihydroxy-3-(hydroxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 199.21 g/mol, XLogP of -1.76, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,8aS)-1,2-dihydroxy-3-(hydroxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 102150867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).