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

C22H21NO11 — CID 164831475

IUPAC[(2S,3R,4S)-3,4,7-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate
SMILESCC(=O)Oc1c2c(cc3c1C(=O)NC1C3=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)OCO2
InChIInChI=1S/C22H21NO11/c1-8(24)31-15-6-13-12-5-14-18(30-7-29-14)20(33-10(3)26)16(12)22(28)23-17(13)21(34-11(4)27)19(15)32-9(2)25/h5-6,15,17,19,21H,7H2,1-4H3,(H,23,28)/t15-,17?,19+,21-/m0/s1
InChIKeyLFSZASRPEMYAPR-ZCMMIIOJSA-N
MW475.41 g/mol
LogP0.64
Rot. Bonds4

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

[(2S,3R,4S)-3,4,7-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate (PubChem CID 164831475) has the molecular formula C22H21NO11 and a molecular weight of 475.41 g/mol. Its IUPAC name is [(2S,3R,4S)-3,4,7-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S)-3,4,7-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate
PubChem CID164831475
Molecular FormulaC22H21NO11
Molecular Weight475.41 g/mol
Exact Mass475.11
IUPAC Name[(2S,3R,4S)-3,4,7-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate
SMILESCC(=O)Oc1c2c(cc3c1C(=O)NC1C3=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)OCO2
InChIInChI=1S/C22H21NO11/c1-8(24)31-15-6-13-12-5-14-18(30-7-29-14)20(33-10(3)26)16(12)22(28)23-17(13)21(34-11(4)27)19(15)32-9(2)25/h5-6,15,17,19,21H,7H2,1-4H3,(H,23,28)/t15-,17?,19+,21-/m0/s1
InChIKeyLFSZASRPEMYAPR-ZCMMIIOJSA-N
XLogP0.64
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.41
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-7-(2-ethoxy-2-oxoethoxy)-6-oxo-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-5-yl]acetate;ethyl 2-[[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl]oxy]acetate
CID 162139531
[(1R,2S,3S,4S,4aR,11bR)-2,3,4,7-tetraacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate
CID 15086290
[(2S,3R,4S,4aR)-2,3-diacetyloxy-7-hydroxy-6-oxo-1-phenyl-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl] acetate
CID 24956563
(2S,3R,4S,4aR)-2,3,4-trihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 25223780
(2R,3S,4R,4aS)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 24888046
[(13R,14S,18R,19S)-9-acetyloxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-11-oxo-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-19-yl] acetate
CID 11049928
2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one;2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 158914669
[(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] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 71231908
(2S,3R,4S)-2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 118701051
[(1R,2R,3S,4R,4aR,11bR)-2,3,4-triacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate
CID 56951274
[(3aR,4S,7S,7aS)-6-[6-(diethylcarbamoyl)-7-methoxy-1,3-benzodioxol-5-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 11465713
ethyl 2-[(3R,4S,4aR)-3,4-diacetyloxy-7-(2-ethoxy-2-oxoethoxy)-6-oxo-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-5-yl]acetate
CID 143654989

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-3,4,7-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate?
The IUPAC name of [(2S,3R,4S)-3,4,7-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate (CID 164831475) is [(2S,3R,4S)-3,4,7-triacetyloxy-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,3R,4S)-3,4,7-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate?
The canonical SMILES for [(2S,3R,4S)-3,4,7-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate is CC(=O)Oc1c2c(cc3c1C(=O)NC1C3=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)OCO2.
What is the InChIKey of [(2S,3R,4S)-3,4,7-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate?
The InChIKey is LFSZASRPEMYAPR-ZCMMIIOJSA-N. The full InChI is InChI=1S/C22H21NO11/c1-8(24)31-15-6-13-12-5-14-18(30-7-29-14)20(33-10(3)26)16(12)22(28)23-17(13)21(34-11(4)27)19(15)32-9(2)25/h5-6,15,17,19,21H,7H2,1-4H3,(H,23,28)/t15-,17?,19+,21-/m0/s1.
What are the key properties of [(2S,3R,4S)-3,4,7-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate?
[(2S,3R,4S)-3,4,7-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate has a molecular weight of 475.41 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-3,4,7-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate is sourced from PubChem (CID 164831475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).