6-[1-[(3aR,5R,6S,6aR)-6-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethoxy]-4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine

C53H70O13P2 — CID 134992490

About 6-[1-[(3aR,5R,6S,6aR)-6-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethoxy]-4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine

6-[1-[(3aR,5R,6S,6aR)-6-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethoxy]-4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 134992490) has the molecular formula C53H70O13P2 and a molecular weight of 977.08 g/mol. Its IUPAC name is 6-[1-[(3aR,5R,6S,6aR)-6-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethoxy]-4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

• Compound Name: 6-[1-[(3aR,5R,6S,6aR)-6-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethoxy]-4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine
• PubChem CID: 134992490
• Molecular Formula: C53H70O13P2
• Molecular Weight: 977.08 g/mol
• Exact Mass: 976.43
• IUPAC Name: 6-[1-[(3aR,5R,6S,6aR)-6-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethoxy]-4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine
• SMILES: COc1cc(C(C)(C)C)c2op(OC(C)[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3Op3oc4c(C(C)(C)C)cc(OC)cc4c4cc(OC)cc(C(C)(C)C)c4o3)oc3c(C(C)(C)C)cc(OC)cc3c2c1
• InChI: InChI=1S/C53H70O13P2/c1-28(61-67-62-42-33(20-29(54-16)24-37(42)49(2,3)4)34-21-30(55-17)25-38(43(34)63-67)50(5,6)7)41-46(47-48(58-41)60-53(14,15)59-47)66-68-64-44-35(22-31(56-18)26-39(44)51(8,9)10)36-23-32(57-19)27-40(45(36)65-68)52(11,12)13/h20-28,41,46-48H,1-19H3/t28?,41-,46+,47-,48-/m1/s1
• InChIKey: GJYZQNVEXRDDSW-KEFVGBISSA-N
• XLogP: 14.31
• TPSA: 135.63 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.08
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(3aR,5R,6S,6aR)-6-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethoxy]-4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine?

The IUPAC name of 6-[1-[(3aR,5R,6S,6aR)-6-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethoxy]-4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine (CID 134992490) is 6-[1-[(3aR,5R,6S,6aR)-6-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethoxy]-4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine.

What is the SMILES notation for 6-[1-[(3aR,5R,6S,6aR)-6-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethoxy]-4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine?

The canonical SMILES for 6-[1-[(3aR,5R,6S,6aR)-6-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethoxy]-4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine is COc1cc(C(C)(C)C)c2op(OC(C)[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3Op3oc4c(C(C)(C)C)cc(OC)cc4c4cc(OC)cc(C(C)(C)C)c4o3)oc3c(C(C)(C)C)cc(OC)cc3c2c1.

What is the InChIKey of 6-[1-[(3aR,5R,6S,6aR)-6-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethoxy]-4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine?

The InChIKey is GJYZQNVEXRDDSW-KEFVGBISSA-N. The full InChI is InChI=1S/C53H70O13P2/c1-28(61-67-62-42-33(20-29(54-16)24-37(42)49(2,3)4)34-21-30(55-17)25-38(43(34)63-67)50(5,6)7)41-46(47-48(58-41)60-53(14,15)59-47)66-68-64-44-35(22-31(56-18)26-39(44)51(8,9)10)36-23-32(57-19)27-40(45(36)65-68)52(11,12)13/h20-28,41,46-48H,1-19H3/t28?,41-,46+,47-,48-/m1/s1.

What are the key properties of 6-[1-[(3aR,5R,6S,6aR)-6-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethoxy]-4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine?

6-[1-[(3aR,5R,6S,6aR)-6-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethoxy]-4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 977.08 g/mol, XLogP of 14.31, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[(3aR,5R,6S,6aR)-6-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethoxy]-4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 134992490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).