3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;methane;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-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;oxolan-2-one

C75H134O17 — CID 158834439

About 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;methane;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-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;oxolan-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;ethane;methane;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-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;oxolan-2-one (PubChem CID 158834439) has the molecular formula C75H134O17 and a molecular weight of 1307.88 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;ethane;methane;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-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;oxolan-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;ethane;methane;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-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;oxolan-2-one
• PubChem CID: 158834439
• Molecular Formula: C75H134O17
• Molecular Weight: 1307.88 g/mol
• Exact Mass: 1306.96
• 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;ethane;methane;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-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;oxolan-2-one
• SMILES: C.C.CC.CC.CC.CC.CC.CC.CC.CC.O=C1CCCCO1.O=C1CCCO1.O=C1OC2CC3CC1C2C3.O=C1OC2CC3CC1C2O3.O=C1OC2CC3CCC2C1C3.O=C1OC2CCCC1C2.O=C1OCC2C3CCC(C3)C12.O=C1OCC2CCCCC12
• InChI: InChI=1S/2C9H12O2.C8H10O2.C8H12O2.C7H8O3.C7H10O2.C5H8O2.C4H6O2.8C2H6.2CH4/c10-9-8-6-2-1-5(3-6)7(8)4-11-9;10-9-7-3-5-1-2-6(7)8(4-5)11-9;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;8-7-5-2-1-3-6(4-5)9-7;6-5-3-1-2-4-7-5;5-4-2-1-3-6-4;8*1-2;;/h2*5-8H,1-4H2;4-7H,1-3H2;6-7H,1-5H2;3-6H,1-2H2;5-6H,1-4H2;1-4H2;1-3H2;8*1-2H3;2*1H4
• InChIKey: IXLKWSYDPFMTIR-UHFFFAOYSA-N
• XLogP: 16.57
• TPSA: 219.63 Ų
• H-Bond Acceptors: 17
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1307.88
LogP ≤ 5	16.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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;ethane;methane;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-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;oxolan-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;ethane;methane;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-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;oxolan-2-one (CID 158834439) is 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;methane;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-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;oxolan-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;ethane;methane;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-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;oxolan-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;ethane;methane;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-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;oxolan-2-one is C.C.CC.CC.CC.CC.CC.CC.CC.CC.O=C1CCCCO1.O=C1CCCO1.O=C1OC2CC3CC1C2C3.O=C1OC2CC3CC1C2O3.O=C1OC2CC3CCC2C1C3.O=C1OC2CCCC1C2.O=C1OCC2C3CCC(C3)C12.O=C1OCC2CCCCC12.

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;ethane;methane;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-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;oxolan-2-one?

The InChIKey is IXLKWSYDPFMTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H12O2.C8H10O2.C8H12O2.C7H8O3.C7H10O2.C5H8O2.C4H6O2.8C2H6.2CH4/c10-9-8-6-2-1-5(3-6)7(8)4-11-9;10-9-7-3-5-1-2-6(7)8(4-5)11-9;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;8-7-5-2-1-3-6(4-5)9-7;6-5-3-1-2-4-7-5;5-4-2-1-3-6-4;8*1-2;;/h2*5-8H,1-4H2;4-7H,1-3H2;6-7H,1-5H2;3-6H,1-2H2;5-6H,1-4H2;1-4H2;1-3H2;8*1-2H3;2*1H4.

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;ethane;methane;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-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;oxolan-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;ethane;methane;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-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;oxolan-2-one has a molecular weight of 1307.88 g/mol, XLogP of 16.57, 0 rotatable bonds, 0 hydrogen bond donors, and 17 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;ethane;methane;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-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;oxolan-2-one is sourced from PubChem (CID 158834439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).