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

C28H21NO9 — CID 24956921

IUPAC[(2S,3S,4S,4aR)-7-benzoyloxy-3,4-dihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] benzoate
SMILESO=C(Oc1c2c(cc3c1C(=O)N[C@@H]1C3=C[C@H](OC(=O)c3ccccc3)[C@@H](O)[C@H]1O)OCO2)c1ccccc1
InChIInChI=1S/C28H21NO9/c30-22-18(37-27(33)14-7-3-1-4-8-14)12-17-16-11-19-24(36-13-35-19)25(20(16)26(32)29-21(17)23(22)31)38-28(34)15-9-5-2-6-10-15/h1-12,18,21-23,30-31H,13H2,(H,29,32)/t18-,21+,22+,23-/m0/s1
InChIKeySHYATGLZAWTQBW-MKWLTTDUSA-N
MW515.47 g/mol
LogP2.09
Rot. Bonds4

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

[(2S,3S,4S,4aR)-7-benzoyloxy-3,4-dihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] benzoate (PubChem CID 24956921) has the molecular formula C28H21NO9 and a molecular weight of 515.47 g/mol. Its IUPAC name is [(2S,3S,4S,4aR)-7-benzoyloxy-3,4-dihydroxy-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)-7-benzoyloxy-3,4-dihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] benzoate
PubChem CID24956921
Molecular FormulaC28H21NO9
Molecular Weight515.47 g/mol
Exact Mass515.12
IUPAC Name[(2S,3S,4S,4aR)-7-benzoyloxy-3,4-dihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] benzoate
SMILESO=C(Oc1c2c(cc3c1C(=O)N[C@@H]1C3=C[C@H](OC(=O)c3ccccc3)[C@@H](O)[C@H]1O)OCO2)c1ccccc1
InChIInChI=1S/C28H21NO9/c30-22-18(37-27(33)14-7-3-1-4-8-14)12-17-16-11-19-24(36-13-35-19)25(20(16)26(32)29-21(17)23(22)31)38-28(34)15-9-5-2-6-10-15/h1-12,18,21-23,30-31H,13H2,(H,29,32)/t18-,21+,22+,23-/m0/s1
InChIKeySHYATGLZAWTQBW-MKWLTTDUSA-N
XLogP2.09
TPSA140.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.47
LogP ≤ 52.09
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-benzoyloxy-3,4-dihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,4aR)-7-benzoyloxy-3,4-dihydroxy-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)-7-benzoyloxy-3,4-dihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] benzoate (CID 24956921) is [(2S,3S,4S,4aR)-7-benzoyloxy-3,4-dihydroxy-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)-7-benzoyloxy-3,4-dihydroxy-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)-7-benzoyloxy-3,4-dihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] benzoate is O=C(Oc1c2c(cc3c1C(=O)N[C@@H]1C3=C[C@H](OC(=O)c3ccccc3)[C@@H](O)[C@H]1O)OCO2)c1ccccc1.
What is the InChIKey of [(2S,3S,4S,4aR)-7-benzoyloxy-3,4-dihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] benzoate?
The InChIKey is SHYATGLZAWTQBW-MKWLTTDUSA-N. The full InChI is InChI=1S/C28H21NO9/c30-22-18(37-27(33)14-7-3-1-4-8-14)12-17-16-11-19-24(36-13-35-19)25(20(16)26(32)29-21(17)23(22)31)38-28(34)15-9-5-2-6-10-15/h1-12,18,21-23,30-31H,13H2,(H,29,32)/t18-,21+,22+,23-/m0/s1.
What are the key properties of [(2S,3S,4S,4aR)-7-benzoyloxy-3,4-dihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] benzoate?
[(2S,3S,4S,4aR)-7-benzoyloxy-3,4-dihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] benzoate has a molecular weight of 515.47 g/mol, XLogP of 2.09, 4 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-benzoyloxy-3,4-dihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] benzoate is sourced from PubChem (CID 24956921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).