(2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;methane;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-dimethylbutanoate

C99H176O35 — CID 161204370

About (2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;methane;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-dimethylbutanoate

(2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;methane;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-dimethylbutanoate (PubChem CID 161204370) has the molecular formula C99H176O35 and a molecular weight of 1926.46 g/mol. Its IUPAC name is (2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;methane;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;methane;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-dimethylbutanoate
• PubChem CID: 161204370
• Molecular Formula: C99H176O35
• Molecular Weight: 1926.46 g/mol
• Exact Mass: 1925.20
• IUPAC Name: (2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;methane;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-dimethylbutanoate
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1C(=O)OC2C(O)C(O)OC12.CCC(C)(C)C(=O)OC1C(=O)OC2C1CC1OC(C)(C)OC12.CCC(C)(C)C(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12.CCC(C)(C)C(=O)OC1C(=O)OC2C3OC4(CCCCC4)OC3OC12.CCC(C)(C)C(=O)OC1C(=O)OC2C=CCC21.CCC(C)(C)C(=O)OC1C(=O)OC2CCCC21
• InChI: InChI=1S/C18H26O7.C16H24O6.C15H22O7.C13H20O4.C13H18O4.C12H18O7.12CH4/c1-4-17(2,3)16(20)23-12-10-11(21-14(12)19)13-15(22-10)25-18(24-13)8-6-5-7-9-18;1-6-15(2,3)14(18)20-11-8-7-9-12(10(8)19-13(11)17)22-16(4,5)21-9;1-6-14(2,3)13(17)20-9-7-8(18-11(9)16)10-12(19-7)22-15(4,5)21-10;2*1-4-13(2,3)12(15)17-10-8-6-5-7-9(8)16-11(10)14;1-4-12(2,3)11(16)19-8-7-6(17-10(8)15)5(13)9(14)18-7;;;;;;;;;;;;/h10-13,15H,4-9H2,1-3H3;8-12H,6-7H2,1-5H3;7-10,12H,6H2,1-5H3;8-10H,4-7H2,1-3H3;5,7-10H,4,6H2,1-3H3;5-9,13-14H,4H2,1-3H3;12*1H4
• InChIKey: UVKBVGMUHIDKDB-UHFFFAOYSA-N
• XLogP: 15.86
• TPSA: 439.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 35
• Rotatable Bonds: 18
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1926.46
LogP ≤ 5	15.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;methane;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-dimethylbutanoate?

The IUPAC name of (2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;methane;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-dimethylbutanoate (CID 161204370) is (2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;methane;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for (2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;methane;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-dimethylbutanoate?

The canonical SMILES for (2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;methane;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1C(=O)OC2C(O)C(O)OC12.CCC(C)(C)C(=O)OC1C(=O)OC2C1CC1OC(C)(C)OC12.CCC(C)(C)C(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12.CCC(C)(C)C(=O)OC1C(=O)OC2C3OC4(CCCCC4)OC3OC12.CCC(C)(C)C(=O)OC1C(=O)OC2C=CCC21.CCC(C)(C)C(=O)OC1C(=O)OC2CCCC21.

What is the InChIKey of (2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;methane;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-dimethylbutanoate?

The InChIKey is UVKBVGMUHIDKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O7.C16H24O6.C15H22O7.C13H20O4.C13H18O4.C12H18O7.12CH4/c1-4-17(2,3)16(20)23-12-10-11(21-14(12)19)13-15(22-10)25-18(24-13)8-6-5-7-9-18;1-6-15(2,3)14(18)20-11-8-7-9-12(10(8)19-13(11)17)22-16(4,5)21-9;1-6-14(2,3)13(17)20-9-7-8(18-11(9)16)10-12(19-7)22-15(4,5)21-10;2*1-4-13(2,3)12(15)17-10-8-6-5-7-9(8)16-11(10)14;1-4-12(2,3)11(16)19-8-7-6(17-10(8)15)5(13)9(14)18-7;;;;;;;;;;;;/h10-13,15H,4-9H2,1-3H3;8-12H,6-7H2,1-5H3;7-10,12H,6H2,1-5H3;8-10H,4-7H2,1-3H3;5,7-10H,4,6H2,1-3H3;5-9,13-14H,4H2,1-3H3;12*1H4.

What are the key properties of (2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;methane;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-dimethylbutanoate?

(2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;methane;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-dimethylbutanoate has a molecular weight of 1926.46 g/mol, XLogP of 15.86, 18 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;methane;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 161204370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).