(1R)-1-[(3aR,5R,6S,6aR)-6-[[3-[[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-nitrophenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

C26H37NO14 — CID 102073208

About (1R)-1-[(3aR,5R,6S,6aR)-6-[[3-[[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-nitrophenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

(1R)-1-[(3aR,5R,6S,6aR)-6-[[3-[[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-nitrophenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol (PubChem CID 102073208) has the molecular formula C26H37NO14 and a molecular weight of 587.58 g/mol. Its IUPAC name is (1R)-1-[(3aR,5R,6S,6aR)-6-[[3-[[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-nitrophenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol.

Molecular Properties

• Compound Name: (1R)-1-[(3aR,5R,6S,6aR)-6-[[3-[[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-nitrophenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
• PubChem CID: 102073208
• Molecular Formula: C26H37NO14
• Molecular Weight: 587.58 g/mol
• Exact Mass: 587.22
• IUPAC Name: (1R)-1-[(3aR,5R,6S,6aR)-6-[[3-[[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-nitrophenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
• SMILES: CC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@H](OCc3cc(CO[C@@H]4[C@H]5OC(C)(C)O[C@H]5O[C@@H]4[C@H](O)CO)cc([N+](=O)[O-])c3)[C@H]2O1
• InChI: InChI=1S/C26H37NO14/c1-25(2)38-21-19(17(15(30)8-28)36-23(21)40-25)34-10-12-5-13(7-14(6-12)27(32)33)11-35-20-18(16(31)9-29)37-24-22(20)39-26(3,4)41-24/h5-7,15-24,28-31H,8-11H2,1-4H3/t15-,16-,17-,18-,19+,20+,21-,22-,23-,24-/m1/s1
• InChIKey: PNKWBOVTNFLIJG-FXPCSOOLSA-N
• XLogP: -0.18
• TPSA: 197.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.58
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 (1R)-1-[(3aR,5R,6S,6aR)-6-[[3-[[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-nitrophenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?

The IUPAC name of (1R)-1-[(3aR,5R,6S,6aR)-6-[[3-[[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-nitrophenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol (CID 102073208) is (1R)-1-[(3aR,5R,6S,6aR)-6-[[3-[[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-nitrophenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol.

What is the SMILES notation for (1R)-1-[(3aR,5R,6S,6aR)-6-[[3-[[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-nitrophenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?

The canonical SMILES for (1R)-1-[(3aR,5R,6S,6aR)-6-[[3-[[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-nitrophenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol is CC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@H](OCc3cc(CO[C@@H]4[C@H]5OC(C)(C)O[C@H]5O[C@@H]4[C@H](O)CO)cc([N+](=O)[O-])c3)[C@H]2O1.

What is the InChIKey of (1R)-1-[(3aR,5R,6S,6aR)-6-[[3-[[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-nitrophenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?

The InChIKey is PNKWBOVTNFLIJG-FXPCSOOLSA-N. The full InChI is InChI=1S/C26H37NO14/c1-25(2)38-21-19(17(15(30)8-28)36-23(21)40-25)34-10-12-5-13(7-14(6-12)27(32)33)11-35-20-18(16(31)9-29)37-24-22(20)39-26(3,4)41-24/h5-7,15-24,28-31H,8-11H2,1-4H3/t15-,16-,17-,18-,19+,20+,21-,22-,23-,24-/m1/s1.

What are the key properties of (1R)-1-[(3aR,5R,6S,6aR)-6-[[3-[[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-nitrophenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?

(1R)-1-[(3aR,5R,6S,6aR)-6-[[3-[[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-nitrophenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol has a molecular weight of 587.58 g/mol, XLogP of -0.18, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[(3aR,5R,6S,6aR)-6-[[3-[[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-nitrophenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol is sourced from PubChem (CID 102073208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).