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

C26H29NO12 — CID 143654989

About 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

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 (PubChem CID 143654989) has the molecular formula C26H29NO12 and a molecular weight of 547.51 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 143654989
• Molecular Formula: C26H29NO12
• Molecular Weight: 547.51 g/mol
• Exact Mass: 547.17
• IUPAC Name: 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
• SMILES: CCOC(=O)COc1c2c(cc3c1C(=O)N(CC(=O)OCC)[C@@H]1C3=CC[C@@H](OC(C)=O)[C@H]1OC(C)=O)OCO2
• InChI: InChI=1S/C26H29NO12/c1-5-33-19(30)10-27-22-15(7-8-17(38-13(3)28)23(22)39-14(4)29)16-9-18-24(37-12-36-18)25(21(16)26(27)32)35-11-20(31)34-6-2/h7,9,17,22-23H,5-6,8,10-12H2,1-4H3/t17-,22-,23-/m1/s1
• InChIKey: SCNGSNUAKUDJMP-NLSFWIRASA-N
• XLogP: 1.40
• TPSA: 153.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.51
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)COc1c2c(cc3c1C(=O)N(CC(=O)OCC)[C@@H]1C3=CC[C@@H](OC(C)=O)[C@H]1OC(C)=O)OCO2.

What is the InChIKey of 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?

The InChIKey is SCNGSNUAKUDJMP-NLSFWIRASA-N. The full InChI is InChI=1S/C26H29NO12/c1-5-33-19(30)10-27-22-15(7-8-17(38-13(3)28)23(22)39-14(4)29)16-9-18-24(37-12-36-18)25(21(16)26(27)32)35-11-20(31)34-6-2/h7,9,17,22-23H,5-6,8,10-12H2,1-4H3/t17-,22-,23-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 547.51 g/mol, XLogP of 1.40, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 143654989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).