3,4-dimethyloxolan-2-one;4-hydroxy-3-methyloxan-2-one;3-hydroxy-3-methyloxolan-2-one;4-hydroxy-4-methyloxolan-2-one;2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3-methyloxolan-2-one;4-methyloxolan-2-one;2,8,8-trimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3,4,4-trimethyloxolan-2-one

C59H92O21 — CID 158765135

About 3,4-dimethyloxolan-2-one;4-hydroxy-3-methyloxan-2-one;3-hydroxy-3-methyloxolan-2-one;4-hydroxy-4-methyloxolan-2-one;2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3-methyloxolan-2-one;4-methyloxolan-2-one;2,8,8-trimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3,4,4-trimethyloxolan-2-one

3,4-dimethyloxolan-2-one;4-hydroxy-3-methyloxan-2-one;3-hydroxy-3-methyloxolan-2-one;4-hydroxy-4-methyloxolan-2-one;2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3-methyloxolan-2-one;4-methyloxolan-2-one;2,8,8-trimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3,4,4-trimethyloxolan-2-one (PubChem CID 158765135) has the molecular formula C59H92O21 and a molecular weight of 1137.36 g/mol. Its IUPAC name is 3,4-dimethyloxolan-2-one;4-hydroxy-3-methyloxan-2-one;3-hydroxy-3-methyloxolan-2-one;4-hydroxy-4-methyloxolan-2-one;2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3-methyloxolan-2-one;4-methyloxolan-2-one;2,8,8-trimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3,4,4-trimethyloxolan-2-one.

Molecular Properties

• Compound Name: 3,4-dimethyloxolan-2-one;4-hydroxy-3-methyloxan-2-one;3-hydroxy-3-methyloxolan-2-one;4-hydroxy-4-methyloxolan-2-one;2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3-methyloxolan-2-one;4-methyloxolan-2-one;2,8,8-trimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3,4,4-trimethyloxolan-2-one
• PubChem CID: 158765135
• Molecular Formula: C59H92O21
• Molecular Weight: 1137.36 g/mol
• Exact Mass: 1136.61
• IUPAC Name: 3,4-dimethyloxolan-2-one;4-hydroxy-3-methyloxan-2-one;3-hydroxy-3-methyloxolan-2-one;4-hydroxy-4-methyloxolan-2-one;2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3-methyloxolan-2-one;4-methyloxolan-2-one;2,8,8-trimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3,4,4-trimethyloxolan-2-one
• SMILES: CC1(O)CCOC1=O.CC1(O)COC(=O)C1.CC1C(=O)OCC1(C)C.CC1C(=O)OCCC1O.CC1C2CC3C(=O)OC1C3C2.CC1C2OC(=O)C3CC1C(C)(C)C32.CC1CCOC1=O.CC1COC(=O)C1.CC1COC(=O)C1C
• InChI: InChI=1S/C11H16O2.C9H12O2.C7H12O2.C6H10O3.C6H10O2.2C5H8O3.2C5H8O2/c1-5-7-4-6-8(11(7,2)3)9(5)13-10(6)12;1-4-5-2-6-7(3-5)9(10)11-8(4)6;1-5-6(8)9-4-7(5,2)3;1-4-5(7)2-3-9-6(4)8;1-4-3-8-6(7)5(4)2;1-5(7)2-4(6)8-3-5;1-5(7)2-3-8-4(5)6;1-4-2-5(6)7-3-4;1-4-2-3-7-5(4)6/h5-9H,4H2,1-3H3;4-8H,2-3H2,1H3;5H,4H2,1-3H3;4-5,7H,2-3H2,1H3;4-5H,3H2,1-2H3;2*7H,2-3H2,1H3;2*4H,2-3H2,1H3
• InChIKey: IPDVRTHPVZILGY-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 297.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.36
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyloxolan-2-one;4-hydroxy-3-methyloxan-2-one;3-hydroxy-3-methyloxolan-2-one;4-hydroxy-4-methyloxolan-2-one;2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3-methyloxolan-2-one;4-methyloxolan-2-one;2,8,8-trimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3,4,4-trimethyloxolan-2-one?

The IUPAC name of 3,4-dimethyloxolan-2-one;4-hydroxy-3-methyloxan-2-one;3-hydroxy-3-methyloxolan-2-one;4-hydroxy-4-methyloxolan-2-one;2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3-methyloxolan-2-one;4-methyloxolan-2-one;2,8,8-trimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3,4,4-trimethyloxolan-2-one (CID 158765135) is 3,4-dimethyloxolan-2-one;4-hydroxy-3-methyloxan-2-one;3-hydroxy-3-methyloxolan-2-one;4-hydroxy-4-methyloxolan-2-one;2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3-methyloxolan-2-one;4-methyloxolan-2-one;2,8,8-trimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3,4,4-trimethyloxolan-2-one.

What is the SMILES notation for 3,4-dimethyloxolan-2-one;4-hydroxy-3-methyloxan-2-one;3-hydroxy-3-methyloxolan-2-one;4-hydroxy-4-methyloxolan-2-one;2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3-methyloxolan-2-one;4-methyloxolan-2-one;2,8,8-trimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3,4,4-trimethyloxolan-2-one?

The canonical SMILES for 3,4-dimethyloxolan-2-one;4-hydroxy-3-methyloxan-2-one;3-hydroxy-3-methyloxolan-2-one;4-hydroxy-4-methyloxolan-2-one;2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3-methyloxolan-2-one;4-methyloxolan-2-one;2,8,8-trimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3,4,4-trimethyloxolan-2-one is CC1(O)CCOC1=O.CC1(O)COC(=O)C1.CC1C(=O)OCC1(C)C.CC1C(=O)OCCC1O.CC1C2CC3C(=O)OC1C3C2.CC1C2OC(=O)C3CC1C(C)(C)C32.CC1CCOC1=O.CC1COC(=O)C1.CC1COC(=O)C1C.

What is the InChIKey of 3,4-dimethyloxolan-2-one;4-hydroxy-3-methyloxan-2-one;3-hydroxy-3-methyloxolan-2-one;4-hydroxy-4-methyloxolan-2-one;2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3-methyloxolan-2-one;4-methyloxolan-2-one;2,8,8-trimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3,4,4-trimethyloxolan-2-one?

The InChIKey is IPDVRTHPVZILGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2.C9H12O2.C7H12O2.C6H10O3.C6H10O2.2C5H8O3.2C5H8O2/c1-5-7-4-6-8(11(7,2)3)9(5)13-10(6)12;1-4-5-2-6-7(3-5)9(10)11-8(4)6;1-5-6(8)9-4-7(5,2)3;1-4-5(7)2-3-9-6(4)8;1-4-3-8-6(7)5(4)2;1-5(7)2-4(6)8-3-5;1-5(7)2-3-8-4(5)6;1-4-2-5(6)7-3-4;1-4-2-3-7-5(4)6/h5-9H,4H2,1-3H3;4-8H,2-3H2,1H3;5H,4H2,1-3H3;4-5,7H,2-3H2,1H3;4-5H,3H2,1-2H3;2*7H,2-3H2,1H3;2*4H,2-3H2,1H3.

What are the key properties of 3,4-dimethyloxolan-2-one;4-hydroxy-3-methyloxan-2-one;3-hydroxy-3-methyloxolan-2-one;4-hydroxy-4-methyloxolan-2-one;2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3-methyloxolan-2-one;4-methyloxolan-2-one;2,8,8-trimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3,4,4-trimethyloxolan-2-one?

3,4-dimethyloxolan-2-one;4-hydroxy-3-methyloxan-2-one;3-hydroxy-3-methyloxolan-2-one;4-hydroxy-4-methyloxolan-2-one;2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3-methyloxolan-2-one;4-methyloxolan-2-one;2,8,8-trimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3,4,4-trimethyloxolan-2-one has a molecular weight of 1137.36 g/mol, XLogP of 5.50, 0 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethyloxolan-2-one;4-hydroxy-3-methyloxan-2-one;3-hydroxy-3-methyloxolan-2-one;4-hydroxy-4-methyloxolan-2-one;2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3-methyloxolan-2-one;4-methyloxolan-2-one;2,8,8-trimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3,4,4-trimethyloxolan-2-one is sourced from PubChem (CID 158765135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).