(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanol;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanone;bis([(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanone)

C112H138Cl8F4N12O20Si4 — CID 158774119

About (R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanol;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanone;bis([(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanone)

(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanol;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanone;bis([(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanone) (PubChem CID 158774119) has the molecular formula C112H138Cl8F4N12O20Si4 and a molecular weight of 2444.36 g/mol. Its IUPAC name is (R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanol;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanone;bis([(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanone).

Molecular Properties

• Compound Name: (R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanol;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanone;bis([(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanone)
• PubChem CID: 158774119
• Molecular Formula: C112H138Cl8F4N12O20Si4
• Molecular Weight: 2444.36 g/mol
• Exact Mass: 2438.67
• IUPAC Name: (R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanol;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanone;bis([(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanone)
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)c1ccc(Cl)cc1[C@@H](F)CO[Si](C)(C)C(C)(C)C)O[C@H]2n1ccc2c(Cl)ncnc21.CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)c1ccc(Cl)cc1[C@H](F)CO[Si](C)(C)C(C)(C)C)O[C@H]2n1ccc2c(Cl)ncnc21.CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)c1ccc(Cl)cc1[C@H](F)CO[Si](C)(C)C(C)(C)C)O[C@H]2n1ccc2c(Cl)ncnc21.CC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3c(Cl)ncnc31)O[C@@H]2[C@H](O)c1ccc(Cl)cc1[C@H](F)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H36Cl2FN3O5Si.3C28H34Cl2FN3O5Si/c4*1-27(2,3)40(6,7)36-13-19(31)18-12-15(29)8-9-16(18)20(35)21-22-23(39-28(4,5)38-22)26(37-21)34-11-10-17-24(30)32-14-33-25(17)34/h8-12,14,19-23,26,35H,13H2,1-7H3;3*8-12,14,19,21-23,26H,13H2,1-7H3/t19-,20-,21-,22-,23-,26-;19-,21+,22+,23+,26+;2*19-,21-,22-,23-,26-/m1011/s1
• InChIKey: IQGJHTKKCVSKSR-GQQCDQIDSA-N
• XLogP: 28.13
• TPSA: 341.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 32
• Rotatable Bonds: 28
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2444.36
LogP ≤ 5	28.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanol;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanone;bis([(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanone)?

The IUPAC name of (R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanol;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanone;bis([(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanone) (CID 158774119) is (R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanol;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanone;bis([(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanone).

What is the SMILES notation for (R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanol;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanone;bis([(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanone)?

The canonical SMILES for (R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanol;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanone;bis([(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanone) is CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)c1ccc(Cl)cc1[C@@H](F)CO[Si](C)(C)C(C)(C)C)O[C@H]2n1ccc2c(Cl)ncnc21.CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)c1ccc(Cl)cc1[C@H](F)CO[Si](C)(C)C(C)(C)C)O[C@H]2n1ccc2c(Cl)ncnc21.CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)c1ccc(Cl)cc1[C@H](F)CO[Si](C)(C)C(C)(C)C)O[C@H]2n1ccc2c(Cl)ncnc21.CC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3c(Cl)ncnc31)O[C@@H]2[C@H](O)c1ccc(Cl)cc1[C@H](F)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of (R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanol;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanone;bis([(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanone)?

The InChIKey is IQGJHTKKCVSKSR-GQQCDQIDSA-N. The full InChI is InChI=1S/C28H36Cl2FN3O5Si.3C28H34Cl2FN3O5Si/c4*1-27(2,3)40(6,7)36-13-19(31)18-12-15(29)8-9-16(18)20(35)21-22-23(39-28(4,5)38-22)26(37-21)34-11-10-17-24(30)32-14-33-25(17)34/h8-12,14,19-23,26,35H,13H2,1-7H3;3*8-12,14,19,21-23,26H,13H2,1-7H3/t19-,20-,21-,22-,23-,26-;19-,21+,22+,23+,26+;2*19-,21-,22-,23-,26-/m1011/s1.

What are the key properties of (R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanol;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanone;bis([(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanone)?

(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanol;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanone;bis([(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanone) has a molecular weight of 2444.36 g/mol, XLogP of 28.13, 28 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanol;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanone;bis([(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-fluoroethyl]-4-chlorophenyl]methanone) is sourced from PubChem (CID 158774119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).