1-(5-hydroxy-7-methoxy-2,4,4,6,6-pentamethylheptan-2-yl)oxy-6-methoxy-2,2,4,4,6-pentamethylheptan-3-ol

C26H54O5 — CID 90296930

IUPAC1-(5-hydroxy-7-methoxy-2,4,4,6,6-pentamethylheptan-2-yl)oxy-6-methoxy-2,2,4,4,6-pentamethylheptan-3-ol
SMILESCOCC(C)(C)C(O)C(C)(C)CC(C)(C)OCC(C)(C)C(O)C(C)(C)CC(C)(C)OC
InChIInChI=1S/C26H54O5/c1-21(2,15-25(9,10)30-14)20(28)24(7,8)18-31-26(11,12)16-22(3,4)19(27)23(5,6)17-29-13/h19-20,27-28H,15-18H2,1-14H3
InChIKeyDOLDSHMJBPICGD-UHFFFAOYSA-N
MW446.71 g/mol
LogP5.46
Rot. Bonds14

About 1-(5-hydroxy-7-methoxy-2,4,4,6,6-pentamethylheptan-2-yl)oxy-6-methoxy-2,2,4,4,6-pentamethylheptan-3-ol

1-(5-hydroxy-7-methoxy-2,4,4,6,6-pentamethylheptan-2-yl)oxy-6-methoxy-2,2,4,4,6-pentamethylheptan-3-ol (PubChem CID 90296930) has the molecular formula C26H54O5 and a molecular weight of 446.71 g/mol. Its IUPAC name is 1-(5-hydroxy-7-methoxy-2,4,4,6,6-pentamethylheptan-2-yl)oxy-6-methoxy-2,2,4,4,6-pentamethylheptan-3-ol.

Molecular Properties

Compound Name1-(5-hydroxy-7-methoxy-2,4,4,6,6-pentamethylheptan-2-yl)oxy-6-methoxy-2,2,4,4,6-pentamethylheptan-3-ol
PubChem CID90296930
Molecular FormulaC26H54O5
Molecular Weight446.71 g/mol
Exact Mass446.40
IUPAC Name1-(5-hydroxy-7-methoxy-2,4,4,6,6-pentamethylheptan-2-yl)oxy-6-methoxy-2,2,4,4,6-pentamethylheptan-3-ol
SMILESCOCC(C)(C)C(O)C(C)(C)CC(C)(C)OCC(C)(C)C(O)C(C)(C)CC(C)(C)OC
InChIInChI=1S/C26H54O5/c1-21(2,15-25(9,10)30-14)20(28)24(7,8)18-31-26(11,12)16-22(3,4)19(27)23(5,6)17-29-13/h19-20,27-28H,15-18H2,1-14H3
InChIKeyDOLDSHMJBPICGD-UHFFFAOYSA-N
XLogP5.46
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.71
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-7-methoxy-2,4,4,6,6-pentamethylheptan-2-yl)oxy-6-methoxy-2,2,4,4,6-pentamethylheptan-3-ol?
The IUPAC name of 1-(5-hydroxy-7-methoxy-2,4,4,6,6-pentamethylheptan-2-yl)oxy-6-methoxy-2,2,4,4,6-pentamethylheptan-3-ol (CID 90296930) is 1-(5-hydroxy-7-methoxy-2,4,4,6,6-pentamethylheptan-2-yl)oxy-6-methoxy-2,2,4,4,6-pentamethylheptan-3-ol.
What is the SMILES notation for 1-(5-hydroxy-7-methoxy-2,4,4,6,6-pentamethylheptan-2-yl)oxy-6-methoxy-2,2,4,4,6-pentamethylheptan-3-ol?
The canonical SMILES for 1-(5-hydroxy-7-methoxy-2,4,4,6,6-pentamethylheptan-2-yl)oxy-6-methoxy-2,2,4,4,6-pentamethylheptan-3-ol is COCC(C)(C)C(O)C(C)(C)CC(C)(C)OCC(C)(C)C(O)C(C)(C)CC(C)(C)OC.
What is the InChIKey of 1-(5-hydroxy-7-methoxy-2,4,4,6,6-pentamethylheptan-2-yl)oxy-6-methoxy-2,2,4,4,6-pentamethylheptan-3-ol?
The InChIKey is DOLDSHMJBPICGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O5/c1-21(2,15-25(9,10)30-14)20(28)24(7,8)18-31-26(11,12)16-22(3,4)19(27)23(5,6)17-29-13/h19-20,27-28H,15-18H2,1-14H3.
What are the key properties of 1-(5-hydroxy-7-methoxy-2,4,4,6,6-pentamethylheptan-2-yl)oxy-6-methoxy-2,2,4,4,6-pentamethylheptan-3-ol?
1-(5-hydroxy-7-methoxy-2,4,4,6,6-pentamethylheptan-2-yl)oxy-6-methoxy-2,2,4,4,6-pentamethylheptan-3-ol has a molecular weight of 446.71 g/mol, XLogP of 5.46, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-7-methoxy-2,4,4,6,6-pentamethylheptan-2-yl)oxy-6-methoxy-2,2,4,4,6-pentamethylheptan-3-ol is sourced from PubChem (CID 90296930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).