1-O-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 4-O-ethyl 2,3-dimethylbutanedioate;[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] prop-2-enoate;hydrate

C35H56O17 — CID 160938947

About 1-O-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 4-O-ethyl 2,3-dimethylbutanedioate;[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] prop-2-enoate;hydrate

1-O-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 4-O-ethyl 2,3-dimethylbutanedioate;[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] prop-2-enoate;hydrate (PubChem CID 160938947) has the molecular formula C35H56O17 and a molecular weight of 748.82 g/mol. Its IUPAC name is 1-O-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 4-O-ethyl 2,3-dimethylbutanedioate;[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] prop-2-enoate;hydrate.

Molecular Properties

• Compound Name: 1-O-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 4-O-ethyl 2,3-dimethylbutanedioate;[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] prop-2-enoate;hydrate
• PubChem CID: 160938947
• Molecular Formula: C35H56O17
• Molecular Weight: 748.82 g/mol
• Exact Mass: 748.35
• IUPAC Name: 1-O-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 4-O-ethyl 2,3-dimethylbutanedioate;[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] prop-2-enoate;hydrate
• SMILES: C=CC(=O)OC1OC(C2COC(C)(C)O2)C2OC(C)(C)OC12.CCOC(=O)C(C)C(C)C(=O)OC1OC(C2COC(C)(C)O2)C2OC(C)(C)OC12.O
• InChI: InChI=1S/C20H32O9.C15H22O7.H2O/c1-8-23-16(21)10(2)11(3)17(22)26-18-15-14(28-20(6,7)29-15)13(25-18)12-9-24-19(4,5)27-12;1-6-9(16)18-13-12-11(21-15(4,5)22-12)10(19-13)8-7-17-14(2,3)20-8;/h10-15,18H,8-9H2,1-7H3;6,8,10-13H,1,7H2,2-5H3;1H2
• InChIKey: PESIMZQKTSAACC-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 202.70 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.82
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 4-O-ethyl 2,3-dimethylbutanedioate;[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] prop-2-enoate;hydrate?

The IUPAC name of 1-O-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 4-O-ethyl 2,3-dimethylbutanedioate;[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] prop-2-enoate;hydrate (CID 160938947) is 1-O-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 4-O-ethyl 2,3-dimethylbutanedioate;[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] prop-2-enoate;hydrate.

What is the SMILES notation for 1-O-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 4-O-ethyl 2,3-dimethylbutanedioate;[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] prop-2-enoate;hydrate?

The canonical SMILES for 1-O-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 4-O-ethyl 2,3-dimethylbutanedioate;[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] prop-2-enoate;hydrate is C=CC(=O)OC1OC(C2COC(C)(C)O2)C2OC(C)(C)OC12.CCOC(=O)C(C)C(C)C(=O)OC1OC(C2COC(C)(C)O2)C2OC(C)(C)OC12.O.

What is the InChIKey of 1-O-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 4-O-ethyl 2,3-dimethylbutanedioate;[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] prop-2-enoate;hydrate?

The InChIKey is PESIMZQKTSAACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O9.C15H22O7.H2O/c1-8-23-16(21)10(2)11(3)17(22)26-18-15-14(28-20(6,7)29-15)13(25-18)12-9-24-19(4,5)27-12;1-6-9(16)18-13-12-11(21-15(4,5)22-12)10(19-13)8-7-17-14(2,3)20-8;/h10-15,18H,8-9H2,1-7H3;6,8,10-13H,1,7H2,2-5H3;1H2.

What are the key properties of 1-O-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 4-O-ethyl 2,3-dimethylbutanedioate;[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] prop-2-enoate;hydrate?

1-O-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 4-O-ethyl 2,3-dimethylbutanedioate;[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] prop-2-enoate;hydrate has a molecular weight of 748.82 g/mol, XLogP of 2.05, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 4-O-ethyl 2,3-dimethylbutanedioate;[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] prop-2-enoate;hydrate is sourced from PubChem (CID 160938947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).