(2R,3R,4R,4aS)-2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-phenanthridin-6-one

C13H13NO4 — CID 102382174

IUPAC(2R,3R,4R,4aS)-2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-phenanthridin-6-one
SMILESO=C1N[C@H]2C(=C[C@@H](O)[C@@H](O)[C@@H]2O)c2ccccc21
InChIInChI=1S/C13H13NO4/c15-9-5-8-6-3-1-2-4-7(6)13(18)14-10(8)12(17)11(9)16/h1-5,9-12,15-17H,(H,14,18)/t9-,10+,11-,12-/m1/s1
InChIKeyLNVPOLSYAQYCSC-WRWGMCAJSA-N
MW247.25 g/mol
LogP-0.72
Rot. Bonds

About (2R,3R,4R,4aS)-2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-phenanthridin-6-one

(2R,3R,4R,4aS)-2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-phenanthridin-6-one (PubChem CID 102382174) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is (2R,3R,4R,4aS)-2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-phenanthridin-6-one.

Molecular Properties

Compound Name(2R,3R,4R,4aS)-2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-phenanthridin-6-one
PubChem CID102382174
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name(2R,3R,4R,4aS)-2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-phenanthridin-6-one
SMILESO=C1N[C@H]2C(=C[C@@H](O)[C@@H](O)[C@@H]2O)c2ccccc21
InChIInChI=1S/C13H13NO4/c15-9-5-8-6-3-1-2-4-7(6)13(18)14-10(8)12(17)11(9)16/h1-5,9-12,15-17H,(H,14,18)/t9-,10+,11-,12-/m1/s1
InChIKeyLNVPOLSYAQYCSC-WRWGMCAJSA-N
XLogP-0.72
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R,3R,4R,4aS)-2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-phenanthridin-6-one with MolForge

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Related Compounds

(2S,3R,4S)-2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 118701051
isoindole-1,3-dione;phosphane
CID 89428738
3,4,4a,5-tetrahydro-2H-phenanthridin-6-one
CID 152763997
dipotassium;hydride;isoindole-1,3-dione
CID 173033461
3-cyclopentyl-2,3-dihydroisoindol-1-one
CID 84733844
lithium isoindole-1,3-dione
CID 18764300
CID 158403573
CID 158403573
hydron;isoindole-1,3-dione
CID 174301362
2-methyl-2,3-dihydro-1,3-benzothiazin-4-one
CID 59509224
3-(hydroxymethyl)-2,3-dihydroisoindol-1-one
CID 119088605
CID 157233017
CID 157233017
2-hydroxyindene-1,3-dione
CID 10219583

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,4aS)-2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-phenanthridin-6-one?
The IUPAC name of (2R,3R,4R,4aS)-2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-phenanthridin-6-one (CID 102382174) is (2R,3R,4R,4aS)-2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-phenanthridin-6-one.
What is the SMILES notation for (2R,3R,4R,4aS)-2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-phenanthridin-6-one?
The canonical SMILES for (2R,3R,4R,4aS)-2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-phenanthridin-6-one is O=C1N[C@H]2C(=C[C@@H](O)[C@@H](O)[C@@H]2O)c2ccccc21.
What is the InChIKey of (2R,3R,4R,4aS)-2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-phenanthridin-6-one?
The InChIKey is LNVPOLSYAQYCSC-WRWGMCAJSA-N. The full InChI is InChI=1S/C13H13NO4/c15-9-5-8-6-3-1-2-4-7(6)13(18)14-10(8)12(17)11(9)16/h1-5,9-12,15-17H,(H,14,18)/t9-,10+,11-,12-/m1/s1.
What are the key properties of (2R,3R,4R,4aS)-2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-phenanthridin-6-one?
(2R,3R,4R,4aS)-2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-phenanthridin-6-one has a molecular weight of 247.25 g/mol, XLogP of -0.72, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,4aS)-2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-phenanthridin-6-one is sourced from PubChem (CID 102382174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).