[(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] propanoate

C17H17NO8 — CID 25223689

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] propanoate
SMILESCCC(=O)O[C@H]1C=C2c3cc4c(c(O)c3C(=O)N[C@H]2[C@H](O)[C@@H]1O)OCO4
InChIInChI=1S/C17H17NO8/c1-2-10(19)26-8-4-7-6-3-9-16(25-5-24-9)14(21)11(6)17(23)18-12(7)15(22)13(8)20/h3-4,8,12-13,15,20-22H,2,5H2,1H3,(H,18,23)/t8-,12+,13+,15-/m0/s1
InChIKeyQSYHKMREWZFKCA-QBVOZJPGSA-N
MW363.32 g/mol
LogP-0.33
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] propanoate

[(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] propanoate (PubChem CID 25223689) has the molecular formula C17H17NO8 and a molecular weight of 363.32 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] propanoate.

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] propanoate
PubChem CID25223689
Molecular FormulaC17H17NO8
Molecular Weight363.32 g/mol
Exact Mass363.10
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] propanoate
SMILESCCC(=O)O[C@H]1C=C2c3cc4c(c(O)c3C(=O)N[C@H]2[C@H](O)[C@@H]1O)OCO4
InChIInChI=1S/C17H17NO8/c1-2-10(19)26-8-4-7-6-3-9-16(25-5-24-9)14(21)11(6)17(23)18-12(7)15(22)13(8)20/h3-4,8,12-13,15,20-22H,2,5H2,1H3,(H,18,23)/t8-,12+,13+,15-/m0/s1
InChIKeyQSYHKMREWZFKCA-QBVOZJPGSA-N
XLogP-0.33
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 5-0.33
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] propanoate 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] propanoate?
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] propanoate (CID 25223689) 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] propanoate.
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] propanoate?
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] propanoate is CCC(=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] propanoate?
The InChIKey is QSYHKMREWZFKCA-QBVOZJPGSA-N. The full InChI is InChI=1S/C17H17NO8/c1-2-10(19)26-8-4-7-6-3-9-16(25-5-24-9)14(21)11(6)17(23)18-12(7)15(22)13(8)20/h3-4,8,12-13,15,20-22H,2,5H2,1H3,(H,18,23)/t8-,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] propanoate?
[(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] propanoate has a molecular weight of 363.32 g/mol, XLogP of -0.33, 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] propanoate is sourced from PubChem (CID 25223689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).