[(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] 2-methylpropanoate

C18H19NO8 — CID 24956205

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] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1C=C2c3cc4c(c(O)c3C(=O)N[C@H]2[C@H](O)[C@@H]1O)OCO4
InChIInChI=1S/C18H19NO8/c1-6(2)18(24)27-9-4-8-7-3-10-16(26-5-25-10)14(21)11(7)17(23)19-12(8)15(22)13(9)20/h3-4,6,9,12-13,15,20-22H,5H2,1-2H3,(H,19,23)/t9-,12+,13+,15-/m0/s1
InChIKeyQACXMFNNKCELIO-FWHFQCOYSA-N
MW377.35 g/mol
LogP-0.08
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] 2-methylpropanoate

[(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] 2-methylpropanoate (PubChem CID 24956205) has the molecular formula C18H19NO8 and a molecular weight of 377.35 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] 2-methylpropanoate.

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] 2-methylpropanoate
PubChem CID24956205
Molecular FormulaC18H19NO8
Molecular Weight377.35 g/mol
Exact Mass377.11
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] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1C=C2c3cc4c(c(O)c3C(=O)N[C@H]2[C@H](O)[C@@H]1O)OCO4
InChIInChI=1S/C18H19NO8/c1-6(2)18(24)27-9-4-8-7-3-10-16(26-5-25-10)14(21)11(7)17(23)19-12(8)15(22)13(9)20/h3-4,6,9,12-13,15,20-22H,5H2,1-2H3,(H,19,23)/t9-,12+,13+,15-/m0/s1
InChIKeyQACXMFNNKCELIO-FWHFQCOYSA-N
XLogP-0.08
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 5-0.08
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] 2-methylpropanoate 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] 2-methylpropanoate?
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] 2-methylpropanoate (CID 24956205) 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] 2-methylpropanoate.
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] 2-methylpropanoate?
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] 2-methylpropanoate is CC(C)C(=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] 2-methylpropanoate?
The InChIKey is QACXMFNNKCELIO-FWHFQCOYSA-N. The full InChI is InChI=1S/C18H19NO8/c1-6(2)18(24)27-9-4-8-7-3-10-16(26-5-25-10)14(21)11(7)17(23)19-12(8)15(22)13(9)20/h3-4,6,9,12-13,15,20-22H,5H2,1-2H3,(H,19,23)/t9-,12+,13+,15-/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] 2-methylpropanoate?
[(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] 2-methylpropanoate has a molecular weight of 377.35 g/mol, XLogP of -0.08, 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] 2-methylpropanoate is sourced from PubChem (CID 24956205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).