1-[3-[(2R,3R,4S,5S)-5-[(1R)-1-[[(3aS,4S,7aS)-6-[(3,4-difluorophenyl)carbamoyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-amino-2-oxoethyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethyl ethyl carbonate

C31H36F2N4O14 — CID 71222079

About 1-[3-[(2R,3R,4S,5S)-5-[(1R)-1-[[(3aS,4S,7aS)-6-[(3,4-difluorophenyl)carbamoyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-amino-2-oxoethyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethyl ethyl carbonate

1-[3-[(2R,3R,4S,5S)-5-[(1R)-1-[[(3aS,4S,7aS)-6-[(3,4-difluorophenyl)carbamoyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-amino-2-oxoethyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethyl ethyl carbonate (PubChem CID 71222079) has the molecular formula C31H36F2N4O14 and a molecular weight of 726.64 g/mol. Its IUPAC name is 1-[3-[(2R,3R,4S,5S)-5-[(1R)-1-[[(3aS,4S,7aS)-6-[(3,4-difluorophenyl)carbamoyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-amino-2-oxoethyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethyl ethyl carbonate.

Molecular Properties

• Compound Name: 1-[3-[(2R,3R,4S,5S)-5-[(1R)-1-[[(3aS,4S,7aS)-6-[(3,4-difluorophenyl)carbamoyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-amino-2-oxoethyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethyl ethyl carbonate
• PubChem CID: 71222079
• Molecular Formula: C31H36F2N4O14
• Molecular Weight: 726.64 g/mol
• Exact Mass: 726.22
• IUPAC Name: 1-[3-[(2R,3R,4S,5S)-5-[(1R)-1-[[(3aS,4S,7aS)-6-[(3,4-difluorophenyl)carbamoyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-amino-2-oxoethyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethyl ethyl carbonate
• SMILES: CCOC(=O)OC(C)n1c(=O)ccn([C@@H]2O[C@H]([C@@H](O[C@H]3OC(C(=O)Nc4ccc(F)c(F)c4)=C[C@@H]4OC(C)(C)O[C@H]34)C(N)=O)[C@@H](CO)[C@H]2O)c1=O
• InChI: InChI=1S/C31H36F2N4O14/c1-5-45-30(44)46-13(2)37-20(39)8-9-36(29(37)43)27-21(40)15(12-38)22(48-27)24(25(34)41)49-28-23-18(50-31(3,4)51-23)11-19(47-28)26(42)35-14-6-7-16(32)17(33)10-14/h6-11,13,15,18,21-24,27-28,38,40H,5,12H2,1-4H3,(H2,34,41)(H,35,42)/t13?,15-,18-,21+,22-,23-,24+,27+,28+/m0/s1
• InChIKey: JTOBDASQBBBTJD-HWYBRHAPSA-N
• XLogP: 0.12
• TPSA: 238.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.64
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R,3R,4S,5S)-5-[(1R)-1-[[(3aS,4S,7aS)-6-[(3,4-difluorophenyl)carbamoyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-amino-2-oxoethyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethyl ethyl carbonate?

The IUPAC name of 1-[3-[(2R,3R,4S,5S)-5-[(1R)-1-[[(3aS,4S,7aS)-6-[(3,4-difluorophenyl)carbamoyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-amino-2-oxoethyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethyl ethyl carbonate (CID 71222079) is 1-[3-[(2R,3R,4S,5S)-5-[(1R)-1-[[(3aS,4S,7aS)-6-[(3,4-difluorophenyl)carbamoyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-amino-2-oxoethyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethyl ethyl carbonate.

What is the SMILES notation for 1-[3-[(2R,3R,4S,5S)-5-[(1R)-1-[[(3aS,4S,7aS)-6-[(3,4-difluorophenyl)carbamoyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-amino-2-oxoethyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethyl ethyl carbonate?

The canonical SMILES for 1-[3-[(2R,3R,4S,5S)-5-[(1R)-1-[[(3aS,4S,7aS)-6-[(3,4-difluorophenyl)carbamoyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-amino-2-oxoethyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethyl ethyl carbonate is CCOC(=O)OC(C)n1c(=O)ccn([C@@H]2O[C@H]([C@@H](O[C@H]3OC(C(=O)Nc4ccc(F)c(F)c4)=C[C@@H]4OC(C)(C)O[C@H]34)C(N)=O)[C@@H](CO)[C@H]2O)c1=O.

What is the InChIKey of 1-[3-[(2R,3R,4S,5S)-5-[(1R)-1-[[(3aS,4S,7aS)-6-[(3,4-difluorophenyl)carbamoyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-amino-2-oxoethyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethyl ethyl carbonate?

The InChIKey is JTOBDASQBBBTJD-HWYBRHAPSA-N. The full InChI is InChI=1S/C31H36F2N4O14/c1-5-45-30(44)46-13(2)37-20(39)8-9-36(29(37)43)27-21(40)15(12-38)22(48-27)24(25(34)41)49-28-23-18(50-31(3,4)51-23)11-19(47-28)26(42)35-14-6-7-16(32)17(33)10-14/h6-11,13,15,18,21-24,27-28,38,40H,5,12H2,1-4H3,(H2,34,41)(H,35,42)/t13?,15-,18-,21+,22-,23-,24+,27+,28+/m0/s1.

What are the key properties of 1-[3-[(2R,3R,4S,5S)-5-[(1R)-1-[[(3aS,4S,7aS)-6-[(3,4-difluorophenyl)carbamoyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-amino-2-oxoethyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethyl ethyl carbonate?

1-[3-[(2R,3R,4S,5S)-5-[(1R)-1-[[(3aS,4S,7aS)-6-[(3,4-difluorophenyl)carbamoyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-amino-2-oxoethyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethyl ethyl carbonate has a molecular weight of 726.64 g/mol, XLogP of 0.12, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(2R,3R,4S,5S)-5-[(1R)-1-[[(3aS,4S,7aS)-6-[(3,4-difluorophenyl)carbamoyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-amino-2-oxoethyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethyl ethyl carbonate is sourced from PubChem (CID 71222079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).