methyl 2-[(3aR,4R,6S,6aS)-4-[[(3aR,6R,6aR)-6-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate

C26H42O16 — CID 139542035

About methyl 2-[(3aR,4R,6S,6aS)-4-[[(3aR,6R,6aR)-6-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate

methyl 2-[(3aR,4R,6S,6aS)-4-[[(3aR,6R,6aR)-6-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate (PubChem CID 139542035) has the molecular formula C26H42O16 and a molecular weight of 610.61 g/mol. Its IUPAC name is methyl 2-[(3aR,4R,6S,6aS)-4-[[(3aR,6R,6aR)-6-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3aR,4R,6S,6aS)-4-[[(3aR,6R,6aR)-6-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
• PubChem CID: 139542035
• Molecular Formula: C26H42O16
• Molecular Weight: 610.61 g/mol
• Exact Mass: 610.25
• IUPAC Name: methyl 2-[(3aR,4R,6S,6aS)-4-[[(3aR,6R,6aR)-6-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
• SMILES: COC(=O)C[C@@H]1O[C@H](COCOC2O[C@H](COCOC3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H]3OC(C)(C)O[C@@H]23)[C@H]2OC(C)(C)O[C@H]21
• InChI: InChI=1S/C26H42O16/c1-25(2)39-19-12(6-16(28)31-5)36-14(20(19)40-25)8-32-11-35-24-22-21(41-26(3,4)42-22)15(38-24)9-33-10-34-23-18(30)17(29)13(7-27)37-23/h12-15,17-24,27,29-30H,6-11H2,1-5H3/t12-,13+,14+,15+,17+,18+,19-,20+,21+,22+,23?,24?/m0/s1
• InChIKey: LFVGAMDJNQDEHI-QNGZHLRNSA-N
• XLogP: -1.50
• TPSA: 188.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.61
LogP ≤ 5	-1.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,4R,6S,6aS)-4-[[(3aR,6R,6aR)-6-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?

The IUPAC name of methyl 2-[(3aR,4R,6S,6aS)-4-[[(3aR,6R,6aR)-6-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate (CID 139542035) is methyl 2-[(3aR,4R,6S,6aS)-4-[[(3aR,6R,6aR)-6-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate.

What is the SMILES notation for methyl 2-[(3aR,4R,6S,6aS)-4-[[(3aR,6R,6aR)-6-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?

The canonical SMILES for methyl 2-[(3aR,4R,6S,6aS)-4-[[(3aR,6R,6aR)-6-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate is COC(=O)C[C@@H]1O[C@H](COCOC2O[C@H](COCOC3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H]3OC(C)(C)O[C@@H]23)[C@H]2OC(C)(C)O[C@H]21.

What is the InChIKey of methyl 2-[(3aR,4R,6S,6aS)-4-[[(3aR,6R,6aR)-6-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?

The InChIKey is LFVGAMDJNQDEHI-QNGZHLRNSA-N. The full InChI is InChI=1S/C26H42O16/c1-25(2)39-19-12(6-16(28)31-5)36-14(20(19)40-25)8-32-11-35-24-22-21(41-26(3,4)42-22)15(38-24)9-33-10-34-23-18(30)17(29)13(7-27)37-23/h12-15,17-24,27,29-30H,6-11H2,1-5H3/t12-,13+,14+,15+,17+,18+,19-,20+,21+,22+,23?,24?/m0/s1.

What are the key properties of methyl 2-[(3aR,4R,6S,6aS)-4-[[(3aR,6R,6aR)-6-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?

methyl 2-[(3aR,4R,6S,6aS)-4-[[(3aR,6R,6aR)-6-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate has a molecular weight of 610.61 g/mol, XLogP of -1.50, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3aR,4R,6S,6aS)-4-[[(3aR,6R,6aR)-6-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate is sourced from PubChem (CID 139542035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).