3-[2,3-dihydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)propoxy]-2-(5-methyl-2-propan-2-ylcyclohexyl)propane-1,2-diol

C26H50O5 — CID 139794288

About 3-[2,3-dihydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)propoxy]-2-(5-methyl-2-propan-2-ylcyclohexyl)propane-1,2-diol

3-[2,3-dihydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)propoxy]-2-(5-methyl-2-propan-2-ylcyclohexyl)propane-1,2-diol (PubChem CID 139794288) has the molecular formula C26H50O5 and a molecular weight of 442.68 g/mol. Its IUPAC name is 3-[2,3-dihydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)propoxy]-2-(5-methyl-2-propan-2-ylcyclohexyl)propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[2,3-dihydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)propoxy]-2-(5-methyl-2-propan-2-ylcyclohexyl)propane-1,2-diol
• PubChem CID: 139794288
• Molecular Formula: C26H50O5
• Molecular Weight: 442.68 g/mol
• Exact Mass: 442.37
• IUPAC Name: 3-[2,3-dihydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)propoxy]-2-(5-methyl-2-propan-2-ylcyclohexyl)propane-1,2-diol
• SMILES: CC1CCC(C(C)C)C(C(O)(CO)COCC(O)(CO)C2CC(C)CCC2C(C)C)C1
• InChI: InChI=1S/C26H50O5/c1-17(2)21-9-7-19(5)11-23(21)25(29,13-27)15-31-16-26(30,14-28)24-12-20(6)8-10-22(24)18(3)4/h17-24,27-30H,7-16H2,1-6H3
• InChIKey: ZFRNALQYZUBDCS-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 90.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.68
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)propoxy]-2-(5-methyl-2-propan-2-ylcyclohexyl)propane-1,2-diol?

The IUPAC name of 3-[2,3-dihydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)propoxy]-2-(5-methyl-2-propan-2-ylcyclohexyl)propane-1,2-diol (CID 139794288) is 3-[2,3-dihydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)propoxy]-2-(5-methyl-2-propan-2-ylcyclohexyl)propane-1,2-diol.

What is the SMILES notation for 3-[2,3-dihydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)propoxy]-2-(5-methyl-2-propan-2-ylcyclohexyl)propane-1,2-diol?

The canonical SMILES for 3-[2,3-dihydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)propoxy]-2-(5-methyl-2-propan-2-ylcyclohexyl)propane-1,2-diol is CC1CCC(C(C)C)C(C(O)(CO)COCC(O)(CO)C2CC(C)CCC2C(C)C)C1.

What is the InChIKey of 3-[2,3-dihydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)propoxy]-2-(5-methyl-2-propan-2-ylcyclohexyl)propane-1,2-diol?

The InChIKey is ZFRNALQYZUBDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O5/c1-17(2)21-9-7-19(5)11-23(21)25(29,13-27)15-31-16-26(30,14-28)24-12-20(6)8-10-22(24)18(3)4/h17-24,27-30H,7-16H2,1-6H3.

What are the key properties of 3-[2,3-dihydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)propoxy]-2-(5-methyl-2-propan-2-ylcyclohexyl)propane-1,2-diol?

3-[2,3-dihydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)propoxy]-2-(5-methyl-2-propan-2-ylcyclohexyl)propane-1,2-diol has a molecular weight of 442.68 g/mol, XLogP of 3.87, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,3-dihydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)propoxy]-2-(5-methyl-2-propan-2-ylcyclohexyl)propane-1,2-diol is sourced from PubChem (CID 139794288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).