4-[4-(4-hydroxyhexyl)-6-[4-hydroxy-5-[2-(4-hydroxyphenyl)-6-pentyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol

C36H54O8 — CID 118586527

IUPAC4-[4-(4-hydroxyhexyl)-6-[4-hydroxy-5-[2-(4-hydroxyphenyl)-6-pentyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol
SMILESCCCCCC1CC(CC(O)CCCC2CC(CCCC(O)CC)OC(c3ccc(O)cc3)O2)OC(c2ccc(O)cc2)O1
InChIInChI=1S/C36H54O8/c1-3-5-6-11-31-24-34(44-36(41-31)26-16-20-29(39)21-17-26)22-30(40)10-8-13-33-23-32(12-7-9-27(37)4-2)42-35(43-33)25-14-18-28(38)19-15-25/h14-21,27,30-40H,3-13,22-24H2,1-2H3
InChIKeyZJIAIUGJHKFMQY-UHFFFAOYSA-N
MW614.82 g/mol
LogP7.59
Rot. Bonds17

About 4-[4-(4-hydroxyhexyl)-6-[4-hydroxy-5-[2-(4-hydroxyphenyl)-6-pentyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol

4-[4-(4-hydroxyhexyl)-6-[4-hydroxy-5-[2-(4-hydroxyphenyl)-6-pentyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol (PubChem CID 118586527) has the molecular formula C36H54O8 and a molecular weight of 614.82 g/mol. Its IUPAC name is 4-[4-(4-hydroxyhexyl)-6-[4-hydroxy-5-[2-(4-hydroxyphenyl)-6-pentyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol.

Molecular Properties

Compound Name4-[4-(4-hydroxyhexyl)-6-[4-hydroxy-5-[2-(4-hydroxyphenyl)-6-pentyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol
PubChem CID118586527
Molecular FormulaC36H54O8
Molecular Weight614.82 g/mol
Exact Mass614.38
IUPAC Name4-[4-(4-hydroxyhexyl)-6-[4-hydroxy-5-[2-(4-hydroxyphenyl)-6-pentyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol
SMILESCCCCCC1CC(CC(O)CCCC2CC(CCCC(O)CC)OC(c3ccc(O)cc3)O2)OC(c2ccc(O)cc2)O1
InChIInChI=1S/C36H54O8/c1-3-5-6-11-31-24-34(44-36(41-31)26-16-20-29(39)21-17-26)22-30(40)10-8-13-33-23-32(12-7-9-27(37)4-2)42-35(43-33)25-14-18-28(38)19-15-25/h14-21,27,30-40H,3-13,22-24H2,1-2H3
InChIKeyZJIAIUGJHKFMQY-UHFFFAOYSA-N
XLogP7.59
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.82
LogP ≤ 57.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-hydroxyhexyl)-6-[4-hydroxy-5-[2-(4-hydroxyphenyl)-6-pentyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol?
The IUPAC name of 4-[4-(4-hydroxyhexyl)-6-[4-hydroxy-5-[2-(4-hydroxyphenyl)-6-pentyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol (CID 118586527) is 4-[4-(4-hydroxyhexyl)-6-[4-hydroxy-5-[2-(4-hydroxyphenyl)-6-pentyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol.
What is the SMILES notation for 4-[4-(4-hydroxyhexyl)-6-[4-hydroxy-5-[2-(4-hydroxyphenyl)-6-pentyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol?
The canonical SMILES for 4-[4-(4-hydroxyhexyl)-6-[4-hydroxy-5-[2-(4-hydroxyphenyl)-6-pentyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol is CCCCCC1CC(CC(O)CCCC2CC(CCCC(O)CC)OC(c3ccc(O)cc3)O2)OC(c2ccc(O)cc2)O1.
What is the InChIKey of 4-[4-(4-hydroxyhexyl)-6-[4-hydroxy-5-[2-(4-hydroxyphenyl)-6-pentyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol?
The InChIKey is ZJIAIUGJHKFMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54O8/c1-3-5-6-11-31-24-34(44-36(41-31)26-16-20-29(39)21-17-26)22-30(40)10-8-13-33-23-32(12-7-9-27(37)4-2)42-35(43-33)25-14-18-28(38)19-15-25/h14-21,27,30-40H,3-13,22-24H2,1-2H3.
What are the key properties of 4-[4-(4-hydroxyhexyl)-6-[4-hydroxy-5-[2-(4-hydroxyphenyl)-6-pentyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol?
4-[4-(4-hydroxyhexyl)-6-[4-hydroxy-5-[2-(4-hydroxyphenyl)-6-pentyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol has a molecular weight of 614.82 g/mol, XLogP of 7.59, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hydroxyhexyl)-6-[4-hydroxy-5-[2-(4-hydroxyphenyl)-6-pentyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol is sourced from PubChem (CID 118586527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).