3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2-oxabicyclo[2.2.2]octan-3-one;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-one;2-oxaspiro[4.5]decan-1-one;4-oxatricyclo[4.3.1.03,7]decan-5-one;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;4-oxatricyclo[4.3.0.03,8]nonan-5-one;oxolan-2-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one

C91H126O25 — CID 159666493

About 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2-oxabicyclo[2.2.2]octan-3-one;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-one;2-oxaspiro[4.5]decan-1-one;4-oxatricyclo[4.3.1.03,7]decan-5-one;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;4-oxatricyclo[4.3.0.03,8]nonan-5-one;oxolan-2-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one

3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2-oxabicyclo[2.2.2]octan-3-one;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-one;2-oxaspiro[4.5]decan-1-one;4-oxatricyclo[4.3.1.03,7]decan-5-one;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;4-oxatricyclo[4.3.0.03,8]nonan-5-one;oxolan-2-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one (PubChem CID 159666493) has the molecular formula C91H126O25 and a molecular weight of 1619.98 g/mol. Its IUPAC name is 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2-oxabicyclo[2.2.2]octan-3-one;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-one;2-oxaspiro[4.5]decan-1-one;4-oxatricyclo[4.3.1.03,7]decan-5-one;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;4-oxatricyclo[4.3.0.03,8]nonan-5-one;oxolan-2-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one.

Molecular Properties

• Compound Name: 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2-oxabicyclo[2.2.2]octan-3-one;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-one;2-oxaspiro[4.5]decan-1-one;4-oxatricyclo[4.3.1.03,7]decan-5-one;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;4-oxatricyclo[4.3.0.03,8]nonan-5-one;oxolan-2-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one
• PubChem CID: 159666493
• Molecular Formula: C91H126O25
• Molecular Weight: 1619.98 g/mol
• Exact Mass: 1618.86
• IUPAC Name: 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2-oxabicyclo[2.2.2]octan-3-one;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-one;2-oxaspiro[4.5]decan-1-one;4-oxatricyclo[4.3.1.03,7]decan-5-one;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;4-oxatricyclo[4.3.0.03,8]nonan-5-one;oxolan-2-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one
• SMILES: O=C1CCCCO1.O=C1CCCO1.O=C1OC2CC3CC1C2C3.O=C1OC2CC3CC1C2O3.O=C1OC2CC3CC2CC13.O=C1OC2CC3CCC2C1C3.O=C1OC2CCC1CC2.O=C1OC2CCCC1C2.O=C1OCC2C3CCC(C3)C12.O=C1OCC2CCCCC12.O=C1OCCC12CC1CCC2C1.O=C1OCCC12CCCCC2
• InChI: InChI=1S/C10H14O2.2C9H12O2.C9H14O2.2C8H10O2.C8H12O2.C7H8O3.2C7H10O2.C5H8O2.C4H6O2/c11-9-10(3-4-12-9)6-7-1-2-8(10)5-7;10-9-8-6-2-1-5(3-6)7(8)4-11-9;10-9-7-3-5-1-2-6(7)8(4-5)11-9;10-8-9(6-7-11-8)4-2-1-3-5-9;9-8-6-2-5-1-4(6)3-7(5)10-8;9-8-6-2-4-1-5(6)7(3-4)10-8;9-8-7-4-2-1-3-6(7)5-10-8;8-7-4-1-3-2-5(10-7)6(4)9-3;8-7-5-1-3-6(9-7)4-2-5;8-7-5-2-1-3-6(4-5)9-7;6-5-3-1-2-4-7-5;5-4-2-1-3-6-4/h7-8H,1-6H2;2*5-8H,1-4H2;1-7H2;2*4-7H,1-3H2;6-7H,1-5H2;3-6H,1-2H2;2*5-6H,1-4H2;1-4H2;1-3H2
• InChIKey: MTLWJUASUKVGBM-UHFFFAOYSA-N
• XLogP: 12.77
• TPSA: 324.83 Ų
• H-Bond Acceptors: 25
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1619.98
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2-oxabicyclo[2.2.2]octan-3-one;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-one;2-oxaspiro[4.5]decan-1-one;4-oxatricyclo[4.3.1.03,7]decan-5-one;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;4-oxatricyclo[4.3.0.03,8]nonan-5-one;oxolan-2-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one?

The IUPAC name of 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2-oxabicyclo[2.2.2]octan-3-one;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-one;2-oxaspiro[4.5]decan-1-one;4-oxatricyclo[4.3.1.03,7]decan-5-one;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;4-oxatricyclo[4.3.0.03,8]nonan-5-one;oxolan-2-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one (CID 159666493) is 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2-oxabicyclo[2.2.2]octan-3-one;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-one;2-oxaspiro[4.5]decan-1-one;4-oxatricyclo[4.3.1.03,7]decan-5-one;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;4-oxatricyclo[4.3.0.03,8]nonan-5-one;oxolan-2-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one.

What is the SMILES notation for 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2-oxabicyclo[2.2.2]octan-3-one;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-one;2-oxaspiro[4.5]decan-1-one;4-oxatricyclo[4.3.1.03,7]decan-5-one;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;4-oxatricyclo[4.3.0.03,8]nonan-5-one;oxolan-2-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one?

The canonical SMILES for 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2-oxabicyclo[2.2.2]octan-3-one;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-one;2-oxaspiro[4.5]decan-1-one;4-oxatricyclo[4.3.1.03,7]decan-5-one;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;4-oxatricyclo[4.3.0.03,8]nonan-5-one;oxolan-2-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one is O=C1CCCCO1.O=C1CCCO1.O=C1OC2CC3CC1C2C3.O=C1OC2CC3CC1C2O3.O=C1OC2CC3CC2CC13.O=C1OC2CC3CCC2C1C3.O=C1OC2CCC1CC2.O=C1OC2CCCC1C2.O=C1OCC2C3CCC(C3)C12.O=C1OCC2CCCCC12.O=C1OCCC12CC1CCC2C1.O=C1OCCC12CCCCC2.

What is the InChIKey of 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2-oxabicyclo[2.2.2]octan-3-one;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-one;2-oxaspiro[4.5]decan-1-one;4-oxatricyclo[4.3.1.03,7]decan-5-one;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;4-oxatricyclo[4.3.0.03,8]nonan-5-one;oxolan-2-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one?

The InChIKey is MTLWJUASUKVGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2.2C9H12O2.C9H14O2.2C8H10O2.C8H12O2.C7H8O3.2C7H10O2.C5H8O2.C4H6O2/c11-9-10(3-4-12-9)6-7-1-2-8(10)5-7;10-9-8-6-2-1-5(3-6)7(8)4-11-9;10-9-7-3-5-1-2-6(7)8(4-5)11-9;10-8-9(6-7-11-8)4-2-1-3-5-9;9-8-6-2-5-1-4(6)3-7(5)10-8;9-8-6-2-4-1-5(6)7(3-4)10-8;9-8-7-4-2-1-3-6(7)5-10-8;8-7-4-1-3-2-5(10-7)6(4)9-3;8-7-5-1-3-6(9-7)4-2-5;8-7-5-2-1-3-6(4-5)9-7;6-5-3-1-2-4-7-5;5-4-2-1-3-6-4/h7-8H,1-6H2;2*5-8H,1-4H2;1-7H2;2*4-7H,1-3H2;6-7H,1-5H2;3-6H,1-2H2;2*5-6H,1-4H2;1-4H2;1-3H2.

What are the key properties of 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2-oxabicyclo[2.2.2]octan-3-one;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-one;2-oxaspiro[4.5]decan-1-one;4-oxatricyclo[4.3.1.03,7]decan-5-one;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;4-oxatricyclo[4.3.0.03,8]nonan-5-one;oxolan-2-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one?

3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2-oxabicyclo[2.2.2]octan-3-one;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-one;2-oxaspiro[4.5]decan-1-one;4-oxatricyclo[4.3.1.03,7]decan-5-one;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;4-oxatricyclo[4.3.0.03,8]nonan-5-one;oxolan-2-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one has a molecular weight of 1619.98 g/mol, XLogP of 12.77, 0 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2-oxabicyclo[2.2.2]octan-3-one;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-one;2-oxaspiro[4.5]decan-1-one;4-oxatricyclo[4.3.1.03,7]decan-5-one;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;4-oxatricyclo[4.3.0.03,8]nonan-5-one;oxolan-2-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one is sourced from PubChem (CID 159666493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).