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

C66H128O32 — CID 158611773

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

2-tert-butyl-6-ethyloxane-3,4,5-triol;2-tert-butyl-6-methyl-3,4-dihydro-2H-pyran-3,4-diol;2-tert-butyl-6-methyloxane-3,4,5-triol;1,2-dihydroxy-4,4-dimethylpentan-3-one;4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one;4,5,6,6-tetrahydroxy-2,2-dimethylhexan-3-one;2,3,4,5-tetrahydroxy-7,7-dimethyl-6-oxooctanoic acid (PubChem CID 158611773) has the molecular formula C66H128O32 and a molecular weight of 1433.72 g/mol. Its IUPAC name is 2-tert-butyl-6-ethyloxane-3,4,5-triol;2-tert-butyl-6-methyl-3,4-dihydro-2H-pyran-3,4-diol;2-tert-butyl-6-methyloxane-3,4,5-triol;1,2-dihydroxy-4,4-dimethylpentan-3-one;4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one;4,5,6,6-tetrahydroxy-2,2-dimethylhexan-3-one;2,3,4,5-tetrahydroxy-7,7-dimethyl-6-oxooctanoic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-6-ethyloxane-3,4,5-triol;2-tert-butyl-6-methyl-3,4-dihydro-2H-pyran-3,4-diol;2-tert-butyl-6-methyloxane-3,4,5-triol;1,2-dihydroxy-4,4-dimethylpentan-3-one;4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one;4,5,6,6-tetrahydroxy-2,2-dimethylhexan-3-one;2,3,4,5-tetrahydroxy-7,7-dimethyl-6-oxooctanoic acid
• PubChem CID: 158611773
• Molecular Formula: C66H128O32
• Molecular Weight: 1433.72 g/mol
• Exact Mass: 1432.84
• IUPAC Name: 2-tert-butyl-6-ethyloxane-3,4,5-triol;2-tert-butyl-6-methyl-3,4-dihydro-2H-pyran-3,4-diol;2-tert-butyl-6-methyloxane-3,4,5-triol;1,2-dihydroxy-4,4-dimethylpentan-3-one;4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one;4,5,6,6-tetrahydroxy-2,2-dimethylhexan-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)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)C(O)C(O)O.CC(C)(C)C(=O)C(O)CO.CC1=CC(O)C(O)C(C(C)(C)C)O1.CC1OC(C(C)(C)C)C(O)C(O)C1O.CCC1OC(C(C)(C)C)C(O)C(O)C1O
• InChI: InChI=1S/C11H22O4.C10H18O7.C10H20O6.C10H20O4.C10H18O3.C8H16O5.C7H14O3/c1-5-6-7(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;1-5-6(11)7(12)8(13)9(14-5)10(2,3)4;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/h6-10,12-14H,5H2,1-4H3;4-7,11-14H,1-3H3,(H,16,17);5-8,11-15H,4H2,1-3H3;5-9,11-13H,1-4H3;5,7-9,11-12H,1-4H3;4-5,7,9-10,12-13H,1-3H3;5,8-9H,4H2,1-3H3
• InChIKey: HWXPNAKITGWMPE-UHFFFAOYSA-N
• XLogP: -3.99
• TPSA: 598.56 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 31
• Rotatable Bonds: 16
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1433.72
LogP ≤ 5	-3.99
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-tert-butyl-6-ethyloxane-3,4,5-triol;2-tert-butyl-6-methyl-3,4-dihydro-2H-pyran-3,4-diol;2-tert-butyl-6-methyloxane-3,4,5-triol;1,2-dihydroxy-4,4-dimethylpentan-3-one;4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one;4,5,6,6-tetrahydroxy-2,2-dimethylhexan-3-one;2,3,4,5-tetrahydroxy-7,7-dimethyl-6-oxooctanoic acid (CID 158611773) is 2-tert-butyl-6-ethyloxane-3,4,5-triol;2-tert-butyl-6-methyl-3,4-dihydro-2H-pyran-3,4-diol;2-tert-butyl-6-methyloxane-3,4,5-triol;1,2-dihydroxy-4,4-dimethylpentan-3-one;4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one;4,5,6,6-tetrahydroxy-2,2-dimethylhexan-3-one;2,3,4,5-tetrahydroxy-7,7-dimethyl-6-oxooctanoic acid.

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

The canonical SMILES for 2-tert-butyl-6-ethyloxane-3,4,5-triol;2-tert-butyl-6-methyl-3,4-dihydro-2H-pyran-3,4-diol;2-tert-butyl-6-methyloxane-3,4,5-triol;1,2-dihydroxy-4,4-dimethylpentan-3-one;4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one;4,5,6,6-tetrahydroxy-2,2-dimethylhexan-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)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)C(O)C(O)O.CC(C)(C)C(=O)C(O)CO.CC1=CC(O)C(O)C(C(C)(C)C)O1.CC1OC(C(C)(C)C)C(O)C(O)C1O.CCC1OC(C(C)(C)C)C(O)C(O)C1O.

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

The InChIKey is HWXPNAKITGWMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4.C10H18O7.C10H20O6.C10H20O4.C10H18O3.C8H16O5.C7H14O3/c1-5-6-7(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;1-5-6(11)7(12)8(13)9(14-5)10(2,3)4;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/h6-10,12-14H,5H2,1-4H3;4-7,11-14H,1-3H3,(H,16,17);5-8,11-15H,4H2,1-3H3;5-9,11-13H,1-4H3;5,7-9,11-12H,1-4H3;4-5,7,9-10,12-13H,1-3H3;5,8-9H,4H2,1-3H3.

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

2-tert-butyl-6-ethyloxane-3,4,5-triol;2-tert-butyl-6-methyl-3,4-dihydro-2H-pyran-3,4-diol;2-tert-butyl-6-methyloxane-3,4,5-triol;1,2-dihydroxy-4,4-dimethylpentan-3-one;4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one;4,5,6,6-tetrahydroxy-2,2-dimethylhexan-3-one;2,3,4,5-tetrahydroxy-7,7-dimethyl-6-oxooctanoic acid has a molecular weight of 1433.72 g/mol, XLogP of -3.99, 16 rotatable bonds, 24 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-ethyloxane-3,4,5-triol;2-tert-butyl-6-methyl-3,4-dihydro-2H-pyran-3,4-diol;2-tert-butyl-6-methyloxane-3,4,5-triol;1,2-dihydroxy-4,4-dimethylpentan-3-one;4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one;4,5,6,6-tetrahydroxy-2,2-dimethylhexan-3-one;2,3,4,5-tetrahydroxy-7,7-dimethyl-6-oxooctanoic acid is sourced from PubChem (CID 158611773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).