[(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] acetate

C16H15NO8 — CID 24769158

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] acetate
SMILESCC(=O)O[C@H]1C=C2c3cc4c(c(O)c3C(=O)N[C@H]2[C@H](O)[C@@H]1O)OCO4
InChIInChI=1S/C16H15NO8/c1-5(18)25-8-3-7-6-2-9-15(24-4-23-9)13(20)10(6)16(22)17-11(7)14(21)12(8)19/h2-3,8,11-12,14,19-21H,4H2,1H3,(H,17,22)/t8-,11+,12+,14-/m0/s1
InChIKeyAPFGDAWZIPFINP-MBGOOHRESA-N
MW349.30 g/mol
LogP-0.72
Rot. Bonds1

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] acetate

[(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] acetate (PubChem CID 24769158) has the molecular formula C16H15NO8 and a molecular weight of 349.30 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] acetate.

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] acetate
PubChem CID24769158
Molecular FormulaC16H15NO8
Molecular Weight349.30 g/mol
Exact Mass349.08
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] acetate
SMILESCC(=O)O[C@H]1C=C2c3cc4c(c(O)c3C(=O)N[C@H]2[C@H](O)[C@@H]1O)OCO4
InChIInChI=1S/C16H15NO8/c1-5(18)25-8-3-7-6-2-9-15(24-4-23-9)13(20)10(6)16(22)17-11(7)14(21)12(8)19/h2-3,8,11-12,14,19-21H,4H2,1H3,(H,17,22)/t8-,11+,12+,14-/m0/s1
InChIKeyAPFGDAWZIPFINP-MBGOOHRESA-N
XLogP-0.72
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(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] acetate with MolForge

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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] acetate?
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] acetate (CID 24769158) 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] acetate.
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] acetate?
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] acetate is CC(=O)O[C@H]1C=C2c3cc4c(c(O)c3C(=O)N[C@H]2[C@H](O)[C@@H]1O)OCO4.
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] acetate?
The InChIKey is APFGDAWZIPFINP-MBGOOHRESA-N. The full InChI is InChI=1S/C16H15NO8/c1-5(18)25-8-3-7-6-2-9-15(24-4-23-9)13(20)10(6)16(22)17-11(7)14(21)12(8)19/h2-3,8,11-12,14,19-21H,4H2,1H3,(H,17,22)/t8-,11+,12+,14-/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] acetate?
[(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] acetate has a molecular weight of 349.30 g/mol, XLogP of -0.72, 1 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] acetate is sourced from PubChem (CID 24769158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).