(3aR,5R,6S,6aR)-5-[2-[bis[2-[(3aR,5S,6S,6aR)-6-(2,4-dinitroanilino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

C39H51N7O21 — CID 51055801

About (3aR,5R,6S,6aR)-5-[2-[bis[2-[(3aR,5S,6S,6aR)-6-(2,4-dinitroanilino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

(3aR,5R,6S,6aR)-5-[2-[bis[2-[(3aR,5S,6S,6aR)-6-(2,4-dinitroanilino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 51055801) has the molecular formula C39H51N7O21 and a molecular weight of 953.86 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-[2-[bis[2-[(3aR,5S,6S,6aR)-6-(2,4-dinitroanilino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

• Compound Name: (3aR,5R,6S,6aR)-5-[2-[bis[2-[(3aR,5S,6S,6aR)-6-(2,4-dinitroanilino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
• PubChem CID: 51055801
• Molecular Formula: C39H51N7O21
• Molecular Weight: 953.86 g/mol
• Exact Mass: 953.31
• IUPAC Name: (3aR,5R,6S,6aR)-5-[2-[bis[2-[(3aR,5S,6S,6aR)-6-(2,4-dinitroanilino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
• SMILES: CC1(C)O[C@H]2O[C@H](C(O)CN(CC(O)[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC(O)[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](O)[C@H]2O1
• InChI: InChI=1S/C39H51N7O21/c1-37(2)62-31-25(40-18-9-7-16(43(51)52)11-20(18)45(55)56)28(59-34(31)65-37)22(47)13-42(15-24(49)30-27(50)33-36(61-30)67-39(5,6)64-33)14-23(48)29-26(32-35(60-29)66-38(3,4)63-32)41-19-10-8-17(44(53)54)12-21(19)46(57)58/h7-12,22-36,40-41,47-50H,13-15H2,1-6H3/t22?,23?,24?,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+/m0/s1
• InChIKey: DHMBGXFVGCHGGL-SJTGWGCQSA-N
• XLogP: 0.96
• TPSA: 363.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.86
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-5-[2-[bis[2-[(3aR,5S,6S,6aR)-6-(2,4-dinitroanilino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?

The IUPAC name of (3aR,5R,6S,6aR)-5-[2-[bis[2-[(3aR,5S,6S,6aR)-6-(2,4-dinitroanilino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 51055801) is (3aR,5R,6S,6aR)-5-[2-[bis[2-[(3aR,5S,6S,6aR)-6-(2,4-dinitroanilino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

What is the SMILES notation for (3aR,5R,6S,6aR)-5-[2-[bis[2-[(3aR,5S,6S,6aR)-6-(2,4-dinitroanilino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?

The canonical SMILES for (3aR,5R,6S,6aR)-5-[2-[bis[2-[(3aR,5S,6S,6aR)-6-(2,4-dinitroanilino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is CC1(C)O[C@H]2O[C@H](C(O)CN(CC(O)[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC(O)[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](O)[C@H]2O1.

What is the InChIKey of (3aR,5R,6S,6aR)-5-[2-[bis[2-[(3aR,5S,6S,6aR)-6-(2,4-dinitroanilino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?

The InChIKey is DHMBGXFVGCHGGL-SJTGWGCQSA-N. The full InChI is InChI=1S/C39H51N7O21/c1-37(2)62-31-25(40-18-9-7-16(43(51)52)11-20(18)45(55)56)28(59-34(31)65-37)22(47)13-42(15-24(49)30-27(50)33-36(61-30)67-39(5,6)64-33)14-23(48)29-26(32-35(60-29)66-38(3,4)63-32)41-19-10-8-17(44(53)54)12-21(19)46(57)58/h7-12,22-36,40-41,47-50H,13-15H2,1-6H3/t22?,23?,24?,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+/m0/s1.

What are the key properties of (3aR,5R,6S,6aR)-5-[2-[bis[2-[(3aR,5S,6S,6aR)-6-(2,4-dinitroanilino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?

(3aR,5R,6S,6aR)-5-[2-[bis[2-[(3aR,5S,6S,6aR)-6-(2,4-dinitroanilino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 953.86 g/mol, XLogP of 0.96, 17 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5R,6S,6aR)-5-[2-[bis[2-[(3aR,5S,6S,6aR)-6-(2,4-dinitroanilino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 51055801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).