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

C66H82N14O35 — CID 51055959

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

(1S,3R,4S,6R)-4-[[(2R)-2-[(3aR,6S,6aR)-6-(2,4-dinitroanilino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-[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]-6-[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]cyclohexane-1,2,3-triol (PubChem CID 51055959) has the molecular formula C66H82N14O35 and a molecular weight of 1631.44 g/mol. Its IUPAC name is (1S,3R,4S,6R)-4-[[(2R)-2-[(3aR,6S,6aR)-6-(2,4-dinitroanilino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-[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]-6-[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]cyclohexane-1,2,3-triol.

Molecular Properties

• Compound Name: (1S,3R,4S,6R)-4-[[(2R)-2-[(3aR,6S,6aR)-6-(2,4-dinitroanilino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-[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]-6-[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]cyclohexane-1,2,3-triol
• PubChem CID: 51055959
• Molecular Formula: C66H82N14O35
• Molecular Weight: 1631.44 g/mol
• Exact Mass: 1630.51
• IUPAC Name: (1S,3R,4S,6R)-4-[[(2R)-2-[(3aR,6S,6aR)-6-(2,4-dinitroanilino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-[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]-6-[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]cyclohexane-1,2,3-triol
• 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-])[C@@H]3C[C@H](N(CC(O)[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])C[C@@H](O)C4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@@H](O)C(O)[C@H]3O)[C@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H]2O1
• InChI: InChI=1S/C66H82N14O35/c1-63(2)108-55-44(67-30-13-9-26(73(88)89)17-34(30)77(96)97)51(104-59(55)112-63)40(81)22-71(23-41(82)52-45(56-60(105-52)113-64(3,4)109-56)68-31-14-10-27(74(90)91)18-35(31)78(98)99)38-21-39(49(86)50(87)48(38)85)72(24-42(83)53-46(57-61(106-53)114-65(5,6)110-57)69-32-15-11-28(75(92)93)19-36(32)79(100)101)25-43(84)54-47(58-62(107-54)115-66(7,8)111-58)70-33-16-12-29(76(94)95)20-37(33)80(102)103/h9-20,38-62,67-70,81-87H,21-25H2,1-8H3/t38-,39+,40+,41?,42?,43?,44-,45-,46-,47-,48+,49-,50?,51?,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+/m0/s1
• InChIKey: RMDQKIXMJFARHN-OZXWIXDZSA-N
• XLogP: 1.95
• TPSA: 652.09 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 41
• Rotatable Bonds: 30
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1631.44
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	41

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 (1S,3R,4S,6R)-4-[[(2R)-2-[(3aR,6S,6aR)-6-(2,4-dinitroanilino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-[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]-6-[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]cyclohexane-1,2,3-triol?

The IUPAC name of (1S,3R,4S,6R)-4-[[(2R)-2-[(3aR,6S,6aR)-6-(2,4-dinitroanilino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-[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]-6-[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]cyclohexane-1,2,3-triol (CID 51055959) is (1S,3R,4S,6R)-4-[[(2R)-2-[(3aR,6S,6aR)-6-(2,4-dinitroanilino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-[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]-6-[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]cyclohexane-1,2,3-triol.

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

The canonical SMILES for (1S,3R,4S,6R)-4-[[(2R)-2-[(3aR,6S,6aR)-6-(2,4-dinitroanilino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-[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]-6-[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]cyclohexane-1,2,3-triol 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-])[C@@H]3C[C@H](N(CC(O)[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])C[C@@H](O)C4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@@H](O)C(O)[C@H]3O)[C@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H]2O1.

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

The InChIKey is RMDQKIXMJFARHN-OZXWIXDZSA-N. The full InChI is InChI=1S/C66H82N14O35/c1-63(2)108-55-44(67-30-13-9-26(73(88)89)17-34(30)77(96)97)51(104-59(55)112-63)40(81)22-71(23-41(82)52-45(56-60(105-52)113-64(3,4)109-56)68-31-14-10-27(74(90)91)18-35(31)78(98)99)38-21-39(49(86)50(87)48(38)85)72(24-42(83)53-46(57-61(106-53)114-65(5,6)110-57)69-32-15-11-28(75(92)93)19-36(32)79(100)101)25-43(84)54-47(58-62(107-54)115-66(7,8)111-58)70-33-16-12-29(76(94)95)20-37(33)80(102)103/h9-20,38-62,67-70,81-87H,21-25H2,1-8H3/t38-,39+,40+,41?,42?,43?,44-,45-,46-,47-,48+,49-,50?,51?,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+/m0/s1.

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

(1S,3R,4S,6R)-4-[[(2R)-2-[(3aR,6S,6aR)-6-(2,4-dinitroanilino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-[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]-6-[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]cyclohexane-1,2,3-triol has a molecular weight of 1631.44 g/mol, XLogP of 1.95, 30 rotatable bonds, 11 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4S,6R)-4-[[(2R)-2-[(3aR,6S,6aR)-6-(2,4-dinitroanilino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-[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]-6-[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]cyclohexane-1,2,3-triol is sourced from PubChem (CID 51055959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).