1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione

C27H25Cl5N2O8 — CID 102486686

About 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione

1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione (PubChem CID 102486686) has the molecular formula C27H25Cl5N2O8 and a molecular weight of 682.77 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione
• PubChem CID: 102486686
• Molecular Formula: C27H25Cl5N2O8
• Molecular Weight: 682.77 g/mol
• Exact Mass: 680.01
• IUPAC Name: 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione
• SMILES: COc1cc(Cl)c([C@H](OCn2c(=O)ccn([C@@H]3O[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)c2=O)c2c(Cl)cc(Cl)cc2Cl)c(Cl)c1
• InChI: InChI=1S/C27H25Cl5N2O8/c1-27(2)41-22-18(10-35)40-25(24(22)42-27)33-5-4-19(36)34(26(33)37)11-39-23(20-14(29)6-12(28)7-15(20)30)21-16(31)8-13(38-3)9-17(21)32/h4-9,18,22-25,35H,10-11H2,1-3H3/t18-,22-,23-,24-,25-/m1/s1
• InChIKey: WPUNQHPFBVNMJU-FSIWAFGDSA-N
• XLogP: 5.46
• TPSA: 110.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.77
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione (CID 102486686) is 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione is COc1cc(Cl)c([C@H](OCn2c(=O)ccn([C@@H]3O[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)c2=O)c2c(Cl)cc(Cl)cc2Cl)c(Cl)c1.

What is the InChIKey of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione?

The InChIKey is WPUNQHPFBVNMJU-FSIWAFGDSA-N. The full InChI is InChI=1S/C27H25Cl5N2O8/c1-27(2)41-22-18(10-35)40-25(24(22)42-27)33-5-4-19(36)34(26(33)37)11-39-23(20-14(29)6-12(28)7-15(20)30)21-16(31)8-13(38-3)9-17(21)32/h4-9,18,22-25,35H,10-11H2,1-3H3/t18-,22-,23-,24-,25-/m1/s1.

What are the key properties of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione?

1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione has a molecular weight of 682.77 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 102486686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).