[(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] benzoate

C21H17NO8 — CID 24956204

IUPAC[(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] benzoate
SMILESO=C(O[C@H]1C=C2c3cc4c(c(O)c3C(=O)N[C@H]2[C@H](O)[C@@H]1O)OCO4)c1ccccc1
InChIInChI=1S/C21H17NO8/c23-16-12(30-21(27)9-4-2-1-3-5-9)7-11-10-6-13-19(29-8-28-13)17(24)14(10)20(26)22-15(11)18(16)25/h1-7,12,15-16,18,23-25H,8H2,(H,22,26)/t12-,15+,16+,18-/m0/s1
InChIKeyMRSMQYACHHMIGZ-UOQGXUADSA-N
MW411.37 g/mol
LogP0.58
Rot. Bonds2

About [(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] benzoate

[(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] benzoate (PubChem CID 24956204) has the molecular formula C21H17NO8 and a molecular weight of 411.37 g/mol. Its IUPAC name is [(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] benzoate
PubChem CID24956204
Molecular FormulaC21H17NO8
Molecular Weight411.37 g/mol
Exact Mass411.10
IUPAC Name[(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] benzoate
SMILESO=C(O[C@H]1C=C2c3cc4c(c(O)c3C(=O)N[C@H]2[C@H](O)[C@@H]1O)OCO4)c1ccccc1
InChIInChI=1S/C21H17NO8/c23-16-12(30-21(27)9-4-2-1-3-5-9)7-11-10-6-13-19(29-8-28-13)17(24)14(10)20(26)22-15(11)18(16)25/h1-7,12,15-16,18,23-25H,8H2,(H,22,26)/t12-,15+,16+,18-/m0/s1
InChIKeyMRSMQYACHHMIGZ-UOQGXUADSA-N
XLogP0.58
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] benzoate?
The IUPAC name of [(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] benzoate (CID 24956204) is [(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] benzoate.
What is the SMILES notation for [(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] benzoate?
The canonical SMILES for [(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] benzoate is O=C(O[C@H]1C=C2c3cc4c(c(O)c3C(=O)N[C@H]2[C@H](O)[C@@H]1O)OCO4)c1ccccc1.
What is the InChIKey of [(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] benzoate?
The InChIKey is MRSMQYACHHMIGZ-UOQGXUADSA-N. The full InChI is InChI=1S/C21H17NO8/c23-16-12(30-21(27)9-4-2-1-3-5-9)7-11-10-6-13-19(29-8-28-13)17(24)14(10)20(26)22-15(11)18(16)25/h1-7,12,15-16,18,23-25H,8H2,(H,22,26)/t12-,15+,16+,18-/m0/s1.
What are the key properties of [(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] benzoate?
[(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] benzoate has a molecular weight of 411.37 g/mol, XLogP of 0.58, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] benzoate is sourced from PubChem (CID 24956204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).