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

C18H17NO9 — CID 24956203

IUPAC[(2S,3S,4S,4aR)-7-acetyloxy-3,4-dihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate
SMILESCC(=O)Oc1c2c(cc3c1C(=O)N[C@@H]1C3=C[C@H](OC(C)=O)[C@@H](O)[C@H]1O)OCO2
InChIInChI=1S/C18H17NO9/c1-6(20)27-10-4-9-8-3-11-16(26-5-25-11)17(28-7(2)21)12(8)18(24)19-13(9)15(23)14(10)22/h3-4,10,13-15,22-23H,5H2,1-2H3,(H,19,24)/t10-,13+,14+,15-/m0/s1
InChIKeyIRLZGCUKZMNHMI-QOWREQOWSA-N
MW391.33 g/mol
LogP-0.50
Rot. Bonds2

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

[(2S,3S,4S,4aR)-7-acetyloxy-3,4-dihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate (PubChem CID 24956203) has the molecular formula C18H17NO9 and a molecular weight of 391.33 g/mol. Its IUPAC name is [(2S,3S,4S,4aR)-7-acetyloxy-3,4-dihydroxy-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)-7-acetyloxy-3,4-dihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate
PubChem CID24956203
Molecular FormulaC18H17NO9
Molecular Weight391.33 g/mol
Exact Mass391.09
IUPAC Name[(2S,3S,4S,4aR)-7-acetyloxy-3,4-dihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate
SMILESCC(=O)Oc1c2c(cc3c1C(=O)N[C@@H]1C3=C[C@H](OC(C)=O)[C@@H](O)[C@H]1O)OCO2
InChIInChI=1S/C18H17NO9/c1-6(20)27-10-4-9-8-3-11-16(26-5-25-11)17(28-7(2)21)12(8)18(24)19-13(9)15(23)14(10)22/h3-4,10,13-15,22-23H,5H2,1-2H3,(H,19,24)/t10-,13+,14+,15-/m0/s1
InChIKeyIRLZGCUKZMNHMI-QOWREQOWSA-N
XLogP-0.50
TPSA140.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(2S,3S,4S,4aR)-7-acetyloxy-3,4-dihydroxy-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)-7-acetyloxy-3,4-dihydroxy-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)-7-acetyloxy-3,4-dihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate (CID 24956203) is [(2S,3S,4S,4aR)-7-acetyloxy-3,4-dihydroxy-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)-7-acetyloxy-3,4-dihydroxy-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)-7-acetyloxy-3,4-dihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate is CC(=O)Oc1c2c(cc3c1C(=O)N[C@@H]1C3=C[C@H](OC(C)=O)[C@@H](O)[C@H]1O)OCO2.
What is the InChIKey of [(2S,3S,4S,4aR)-7-acetyloxy-3,4-dihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate?
The InChIKey is IRLZGCUKZMNHMI-QOWREQOWSA-N. The full InChI is InChI=1S/C18H17NO9/c1-6(20)27-10-4-9-8-3-11-16(26-5-25-11)17(28-7(2)21)12(8)18(24)19-13(9)15(23)14(10)22/h3-4,10,13-15,22-23H,5H2,1-2H3,(H,19,24)/t10-,13+,14+,15-/m0/s1.
What are the key properties of [(2S,3S,4S,4aR)-7-acetyloxy-3,4-dihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate?
[(2S,3S,4S,4aR)-7-acetyloxy-3,4-dihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate has a molecular weight of 391.33 g/mol, XLogP of -0.50, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,4aR)-7-acetyloxy-3,4-dihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate is sourced from PubChem (CID 24956203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).