2-tert-butyl-5-ethoxy-6-methyloxane-3,4-diol;2-tert-butyl-6-ethyloxane-3,4,5-triol;2-tert-butyl-6-methyl-3,4-dihydro-2H-pyran-3,4-diol;2,3-dihydroxy-5,5-dimethyl-4-oxohexanoic acid;1,2-dihydroxy-4,4-dimethylpentan-3-one;4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one;2,3,4,5-tetrahydroxy-7,7-dimethyl-6-oxooctanoic acid

C68H130O32 — CID 158421579

About 2-tert-butyl-5-ethoxy-6-methyloxane-3,4-diol;2-tert-butyl-6-ethyloxane-3,4,5-triol;2-tert-butyl-6-methyl-3,4-dihydro-2H-pyran-3,4-diol;2,3-dihydroxy-5,5-dimethyl-4-oxohexanoic acid;1,2-dihydroxy-4,4-dimethylpentan-3-one;4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one;2,3,4,5-tetrahydroxy-7,7-dimethyl-6-oxooctanoic acid

2-tert-butyl-5-ethoxy-6-methyloxane-3,4-diol;2-tert-butyl-6-ethyloxane-3,4,5-triol;2-tert-butyl-6-methyl-3,4-dihydro-2H-pyran-3,4-diol;2,3-dihydroxy-5,5-dimethyl-4-oxohexanoic acid;1,2-dihydroxy-4,4-dimethylpentan-3-one;4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one;2,3,4,5-tetrahydroxy-7,7-dimethyl-6-oxooctanoic acid (PubChem CID 158421579) has the molecular formula C68H130O32 and a molecular weight of 1459.76 g/mol. Its IUPAC name is 2-tert-butyl-5-ethoxy-6-methyloxane-3,4-diol;2-tert-butyl-6-ethyloxane-3,4,5-triol;2-tert-butyl-6-methyl-3,4-dihydro-2H-pyran-3,4-diol;2,3-dihydroxy-5,5-dimethyl-4-oxohexanoic acid;1,2-dihydroxy-4,4-dimethylpentan-3-one;4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one;2,3,4,5-tetrahydroxy-7,7-dimethyl-6-oxooctanoic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-5-ethoxy-6-methyloxane-3,4-diol;2-tert-butyl-6-ethyloxane-3,4,5-triol;2-tert-butyl-6-methyl-3,4-dihydro-2H-pyran-3,4-diol;2,3-dihydroxy-5,5-dimethyl-4-oxohexanoic acid;1,2-dihydroxy-4,4-dimethylpentan-3-one;4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one;2,3,4,5-tetrahydroxy-7,7-dimethyl-6-oxooctanoic acid
• PubChem CID: 158421579
• Molecular Formula: C68H130O32
• Molecular Weight: 1459.76 g/mol
• Exact Mass: 1458.85
• IUPAC Name: 2-tert-butyl-5-ethoxy-6-methyloxane-3,4-diol;2-tert-butyl-6-ethyloxane-3,4,5-triol;2-tert-butyl-6-methyl-3,4-dihydro-2H-pyran-3,4-diol;2,3-dihydroxy-5,5-dimethyl-4-oxohexanoic acid;1,2-dihydroxy-4,4-dimethylpentan-3-one;4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one;2,3,4,5-tetrahydroxy-7,7-dimethyl-6-oxooctanoic acid
• SMILES: CC(C)(C)C(=O)C(O)C(O)C(=O)O.CC(C)(C)C(=O)C(O)C(O)C(O)C(O)C(=O)O.CC(C)(C)C(=O)C(O)C(O)C(O)C(O)CO.CC(C)(C)C(=O)C(O)CO.CC1=CC(O)C(O)C(C(C)(C)C)O1.CCC1OC(C(C)(C)C)C(O)C(O)C1O.CCOC1C(C)OC(C(C)(C)C)C(O)C1O
• InChI: InChI=1S/C12H24O4.C11H22O4.C10H18O7.C10H20O6.C10H18O3.C8H14O5.C7H14O3/c1-6-15-10-7(2)16-11(12(3,4)5)9(14)8(10)13;1-5-6-7(12)8(13)9(14)10(15-6)11(2,3)4;1-10(2,3)8(15)6(13)4(11)5(12)7(14)9(16)17;1-10(2,3)9(16)8(15)7(14)6(13)5(12)4-11;1-6-5-7(11)8(12)9(13-6)10(2,3)4;1-8(2,3)6(11)4(9)5(10)7(12)13;1-7(2,3)6(10)5(9)4-8/h7-11,13-14H,6H2,1-5H3;6-10,12-14H,5H2,1-4H3;4-7,11-14H,1-3H3,(H,16,17);5-8,11-15H,4H2,1-3H3;5,7-9,11-12H,1-4H3;4-5,9-10H,1-3H3,(H,12,13);5,8-9H,4H2,1-3H3
• InChIKey: HAOAIFGRGCKHKU-UHFFFAOYSA-N
• XLogP: -2.17
• TPSA: 584.40 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1459.76
LogP ≤ 5	-2.17
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-ethoxy-6-methyloxane-3,4-diol;2-tert-butyl-6-ethyloxane-3,4,5-triol;2-tert-butyl-6-methyl-3,4-dihydro-2H-pyran-3,4-diol;2,3-dihydroxy-5,5-dimethyl-4-oxohexanoic acid;1,2-dihydroxy-4,4-dimethylpentan-3-one;4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one;2,3,4,5-tetrahydroxy-7,7-dimethyl-6-oxooctanoic acid?

The IUPAC name of 2-tert-butyl-5-ethoxy-6-methyloxane-3,4-diol;2-tert-butyl-6-ethyloxane-3,4,5-triol;2-tert-butyl-6-methyl-3,4-dihydro-2H-pyran-3,4-diol;2,3-dihydroxy-5,5-dimethyl-4-oxohexanoic acid;1,2-dihydroxy-4,4-dimethylpentan-3-one;4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one;2,3,4,5-tetrahydroxy-7,7-dimethyl-6-oxooctanoic acid (CID 158421579) is 2-tert-butyl-5-ethoxy-6-methyloxane-3,4-diol;2-tert-butyl-6-ethyloxane-3,4,5-triol;2-tert-butyl-6-methyl-3,4-dihydro-2H-pyran-3,4-diol;2,3-dihydroxy-5,5-dimethyl-4-oxohexanoic acid;1,2-dihydroxy-4,4-dimethylpentan-3-one;4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one;2,3,4,5-tetrahydroxy-7,7-dimethyl-6-oxooctanoic acid.

What is the SMILES notation for 2-tert-butyl-5-ethoxy-6-methyloxane-3,4-diol;2-tert-butyl-6-ethyloxane-3,4,5-triol;2-tert-butyl-6-methyl-3,4-dihydro-2H-pyran-3,4-diol;2,3-dihydroxy-5,5-dimethyl-4-oxohexanoic acid;1,2-dihydroxy-4,4-dimethylpentan-3-one;4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one;2,3,4,5-tetrahydroxy-7,7-dimethyl-6-oxooctanoic acid?

The canonical SMILES for 2-tert-butyl-5-ethoxy-6-methyloxane-3,4-diol;2-tert-butyl-6-ethyloxane-3,4,5-triol;2-tert-butyl-6-methyl-3,4-dihydro-2H-pyran-3,4-diol;2,3-dihydroxy-5,5-dimethyl-4-oxohexanoic acid;1,2-dihydroxy-4,4-dimethylpentan-3-one;4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one;2,3,4,5-tetrahydroxy-7,7-dimethyl-6-oxooctanoic acid is CC(C)(C)C(=O)C(O)C(O)C(=O)O.CC(C)(C)C(=O)C(O)C(O)C(O)C(O)C(=O)O.CC(C)(C)C(=O)C(O)C(O)C(O)C(O)CO.CC(C)(C)C(=O)C(O)CO.CC1=CC(O)C(O)C(C(C)(C)C)O1.CCC1OC(C(C)(C)C)C(O)C(O)C1O.CCOC1C(C)OC(C(C)(C)C)C(O)C1O.

What is the InChIKey of 2-tert-butyl-5-ethoxy-6-methyloxane-3,4-diol;2-tert-butyl-6-ethyloxane-3,4,5-triol;2-tert-butyl-6-methyl-3,4-dihydro-2H-pyran-3,4-diol;2,3-dihydroxy-5,5-dimethyl-4-oxohexanoic acid;1,2-dihydroxy-4,4-dimethylpentan-3-one;4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one;2,3,4,5-tetrahydroxy-7,7-dimethyl-6-oxooctanoic acid?

The InChIKey is HAOAIFGRGCKHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4.C11H22O4.C10H18O7.C10H20O6.C10H18O3.C8H14O5.C7H14O3/c1-6-15-10-7(2)16-11(12(3,4)5)9(14)8(10)13;1-5-6-7(12)8(13)9(14)10(15-6)11(2,3)4;1-10(2,3)8(15)6(13)4(11)5(12)7(14)9(16)17;1-10(2,3)9(16)8(15)7(14)6(13)5(12)4-11;1-6-5-7(11)8(12)9(13-6)10(2,3)4;1-8(2,3)6(11)4(9)5(10)7(12)13;1-7(2,3)6(10)5(9)4-8/h7-11,13-14H,6H2,1-5H3;6-10,12-14H,5H2,1-4H3;4-7,11-14H,1-3H3,(H,16,17);5-8,11-15H,4H2,1-3H3;5,7-9,11-12H,1-4H3;4-5,9-10H,1-3H3,(H,12,13);5,8-9H,4H2,1-3H3.

What are the key properties of 2-tert-butyl-5-ethoxy-6-methyloxane-3,4-diol;2-tert-butyl-6-ethyloxane-3,4,5-triol;2-tert-butyl-6-methyl-3,4-dihydro-2H-pyran-3,4-diol;2,3-dihydroxy-5,5-dimethyl-4-oxohexanoic acid;1,2-dihydroxy-4,4-dimethylpentan-3-one;4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one;2,3,4,5-tetrahydroxy-7,7-dimethyl-6-oxooctanoic acid?

2-tert-butyl-5-ethoxy-6-methyloxane-3,4-diol;2-tert-butyl-6-ethyloxane-3,4,5-triol;2-tert-butyl-6-methyl-3,4-dihydro-2H-pyran-3,4-diol;2,3-dihydroxy-5,5-dimethyl-4-oxohexanoic acid;1,2-dihydroxy-4,4-dimethylpentan-3-one;4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one;2,3,4,5-tetrahydroxy-7,7-dimethyl-6-oxooctanoic acid has a molecular weight of 1459.76 g/mol, XLogP of -2.17, 18 rotatable bonds, 22 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-5-ethoxy-6-methyloxane-3,4-diol;2-tert-butyl-6-ethyloxane-3,4,5-triol;2-tert-butyl-6-methyl-3,4-dihydro-2H-pyran-3,4-diol;2,3-dihydroxy-5,5-dimethyl-4-oxohexanoic acid;1,2-dihydroxy-4,4-dimethylpentan-3-one;4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one;2,3,4,5-tetrahydroxy-7,7-dimethyl-6-oxooctanoic acid is sourced from PubChem (CID 158421579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).