1-[6-[2-[2-[5-(2-hydroxy-6,10,14-trimethylpentadecan-2-yl)oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-(4,8,12-trimethyltridecyl)oxan-3-yl]oxy-2-methylhexane-2,3-diol

C87H172O7 — CID 163192515

About 1-[6-[2-[2-[5-(2-hydroxy-6,10,14-trimethylpentadecan-2-yl)oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-(4,8,12-trimethyltridecyl)oxan-3-yl]oxy-2-methylhexane-2,3-diol

1-[6-[2-[2-[5-(2-hydroxy-6,10,14-trimethylpentadecan-2-yl)oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-(4,8,12-trimethyltridecyl)oxan-3-yl]oxy-2-methylhexane-2,3-diol (PubChem CID 163192515) has the molecular formula C87H172O7 and a molecular weight of 1330.33 g/mol. Its IUPAC name is 1-[6-[2-[2-[5-(2-hydroxy-6,10,14-trimethylpentadecan-2-yl)oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-(4,8,12-trimethyltridecyl)oxan-3-yl]oxy-2-methylhexane-2,3-diol.

Molecular Properties

• Compound Name: 1-[6-[2-[2-[5-(2-hydroxy-6,10,14-trimethylpentadecan-2-yl)oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-(4,8,12-trimethyltridecyl)oxan-3-yl]oxy-2-methylhexane-2,3-diol
• PubChem CID: 163192515
• Molecular Formula: C87H172O7
• Molecular Weight: 1330.33 g/mol
• Exact Mass: 1329.31
• IUPAC Name: 1-[6-[2-[2-[5-(2-hydroxy-6,10,14-trimethylpentadecan-2-yl)oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-(4,8,12-trimethyltridecyl)oxan-3-yl]oxy-2-methylhexane-2,3-diol
• SMILES: CCCC(O)C(C)(O)COC1CCC(C(C)(CCCC(C)CCCC(C)CCCC(C)C)OC(C)(CCCC(C)CCCC(C)CCCC(C)C)C2CCC(C(C)(O)CCCC(C)CCCC(C)CCCC(C)C)O2)OC1(C)CCCC(C)CCCC(C)CCCC(C)C
• InChI: InChI=1S/C87H172O7/c1-23-36-78(88)84(19,90)65-91-80-58-60-82(93-85(80,20)62-33-54-75(15)50-29-46-71(11)42-25-38-67(4)5)87(22,64-35-56-77(17)52-31-48-73(13)44-27-40-69(8)9)94-86(21,63-34-55-76(16)51-30-47-72(12)43-26-39-68(6)7)81-59-57-79(92-81)83(18,89)61-32-53-74(14)49-28-45-70(10)41-24-37-66(2)3/h66-82,88-90H,23-65H2,1-22H3
• InChIKey: FOBNRSYRJNSWFD-UHFFFAOYSA-N
• XLogP: 25.81
• TPSA: 97.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 59
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1330.33
LogP ≤ 5	25.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[2-[5-(2-hydroxy-6,10,14-trimethylpentadecan-2-yl)oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-(4,8,12-trimethyltridecyl)oxan-3-yl]oxy-2-methylhexane-2,3-diol?

The IUPAC name of 1-[6-[2-[2-[5-(2-hydroxy-6,10,14-trimethylpentadecan-2-yl)oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-(4,8,12-trimethyltridecyl)oxan-3-yl]oxy-2-methylhexane-2,3-diol (CID 163192515) is 1-[6-[2-[2-[5-(2-hydroxy-6,10,14-trimethylpentadecan-2-yl)oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-(4,8,12-trimethyltridecyl)oxan-3-yl]oxy-2-methylhexane-2,3-diol.

What is the SMILES notation for 1-[6-[2-[2-[5-(2-hydroxy-6,10,14-trimethylpentadecan-2-yl)oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-(4,8,12-trimethyltridecyl)oxan-3-yl]oxy-2-methylhexane-2,3-diol?

The canonical SMILES for 1-[6-[2-[2-[5-(2-hydroxy-6,10,14-trimethylpentadecan-2-yl)oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-(4,8,12-trimethyltridecyl)oxan-3-yl]oxy-2-methylhexane-2,3-diol is CCCC(O)C(C)(O)COC1CCC(C(C)(CCCC(C)CCCC(C)CCCC(C)C)OC(C)(CCCC(C)CCCC(C)CCCC(C)C)C2CCC(C(C)(O)CCCC(C)CCCC(C)CCCC(C)C)O2)OC1(C)CCCC(C)CCCC(C)CCCC(C)C.

What is the InChIKey of 1-[6-[2-[2-[5-(2-hydroxy-6,10,14-trimethylpentadecan-2-yl)oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-(4,8,12-trimethyltridecyl)oxan-3-yl]oxy-2-methylhexane-2,3-diol?

The InChIKey is FOBNRSYRJNSWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H172O7/c1-23-36-78(88)84(19,90)65-91-80-58-60-82(93-85(80,20)62-33-54-75(15)50-29-46-71(11)42-25-38-67(4)5)87(22,64-35-56-77(17)52-31-48-73(13)44-27-40-69(8)9)94-86(21,63-34-55-76(16)51-30-47-72(12)43-26-39-68(6)7)81-59-57-79(92-81)83(18,89)61-32-53-74(14)49-28-45-70(10)41-24-37-66(2)3/h66-82,88-90H,23-65H2,1-22H3.

What are the key properties of 1-[6-[2-[2-[5-(2-hydroxy-6,10,14-trimethylpentadecan-2-yl)oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-(4,8,12-trimethyltridecyl)oxan-3-yl]oxy-2-methylhexane-2,3-diol?

1-[6-[2-[2-[5-(2-hydroxy-6,10,14-trimethylpentadecan-2-yl)oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-(4,8,12-trimethyltridecyl)oxan-3-yl]oxy-2-methylhexane-2,3-diol has a molecular weight of 1330.33 g/mol, XLogP of 25.81, 59 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[2-[5-(2-hydroxy-6,10,14-trimethylpentadecan-2-yl)oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-(4,8,12-trimethyltridecyl)oxan-3-yl]oxy-2-methylhexane-2,3-diol is sourced from PubChem (CID 163192515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).