(3aR,5S,6R,6aR)-5-[[[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbonyl]amino]methyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylic acid

C25H40N2O13 — CID 51357466

About (3aR,5S,6R,6aR)-5-[[[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbonyl]amino]methyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylic acid

(3aR,5S,6R,6aR)-5-[[[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbonyl]amino]methyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylic acid (PubChem CID 51357466) has the molecular formula C25H40N2O13 and a molecular weight of 576.60 g/mol. Its IUPAC name is (3aR,5S,6R,6aR)-5-[[[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbonyl]amino]methyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylic acid.

Molecular Properties

• Compound Name: (3aR,5S,6R,6aR)-5-[[[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbonyl]amino]methyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylic acid
• PubChem CID: 51357466
• Molecular Formula: C25H40N2O13
• Molecular Weight: 576.60 g/mol
• Exact Mass: 576.25
• IUPAC Name: (3aR,5S,6R,6aR)-5-[[[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbonyl]amino]methyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylic acid
• SMILES: CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@]1(CNC(=O)[C@@]1(CNC(=O)OC(C)(C)C)O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)C(=O)O
• InChI: InChI=1S/C25H40N2O13/c1-21(2,3)40-20(31)27-10-24(14(32-8)12-16(38-24)36-22(4,5)34-12)18(28)26-11-25(19(29)30)15(33-9)13-17(39-25)37-23(6,7)35-13/h12-17H,10-11H2,1-9H3,(H,26,28)(H,27,31)(H,29,30)/t12-,13-,14-,15-,16+,17+,24+,25+/m1/s1
• InChIKey: HOMNSSCTBROXPT-CBUCJANCSA-N
• XLogP: 0.24
• TPSA: 178.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.60
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6R,6aR)-5-[[[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbonyl]amino]methyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylic acid?

The IUPAC name of (3aR,5S,6R,6aR)-5-[[[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbonyl]amino]methyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylic acid (CID 51357466) is (3aR,5S,6R,6aR)-5-[[[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbonyl]amino]methyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylic acid.

What is the SMILES notation for (3aR,5S,6R,6aR)-5-[[[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbonyl]amino]methyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylic acid?

The canonical SMILES for (3aR,5S,6R,6aR)-5-[[[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbonyl]amino]methyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylic acid is CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@]1(CNC(=O)[C@@]1(CNC(=O)OC(C)(C)C)O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)C(=O)O.

What is the InChIKey of (3aR,5S,6R,6aR)-5-[[[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbonyl]amino]methyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylic acid?

The InChIKey is HOMNSSCTBROXPT-CBUCJANCSA-N. The full InChI is InChI=1S/C25H40N2O13/c1-21(2,3)40-20(31)27-10-24(14(32-8)12-16(38-24)36-22(4,5)34-12)18(28)26-11-25(19(29)30)15(33-9)13-17(39-25)37-23(6,7)35-13/h12-17H,10-11H2,1-9H3,(H,26,28)(H,27,31)(H,29,30)/t12-,13-,14-,15-,16+,17+,24+,25+/m1/s1.

What are the key properties of (3aR,5S,6R,6aR)-5-[[[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbonyl]amino]methyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylic acid?

(3aR,5S,6R,6aR)-5-[[[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbonyl]amino]methyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylic acid has a molecular weight of 576.60 g/mol, XLogP of 0.24, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5S,6R,6aR)-5-[[[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbonyl]amino]methyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylic acid is sourced from PubChem (CID 51357466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).