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4-[3,3-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butyl]-2-(methoxymethyl)-6-methylphenol

C31H40O6 — CID 168854578

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[3,3-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butyl]-2-(methoxymethyl)-6-methylphenol
SMILESCOCc1cc(CCC(C)(c2cc(C)c(O)c(COC)c2)c2cc(C)c(O)c(COC)c2)cc(C)c1O
InChIInChI=1S/C31H40O6/c1-19-10-22(13-23(16-35-5)28(19)32)8-9-31(4,26-11-20(2)29(33)24(14-26)17-36-6)27-12-21(3)30(34)25(15-27)18-37-7/h10-15,32-34H,8-9,16-18H2,1-7H3
InChIKeyDJYZFFUIOICTGD-UHFFFAOYSA-N
MW508.66 g/mol
LogP6.11
Rot. Bonds11

About 4-[3,3-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butyl]-2-(methoxymethyl)-6-methylphenol

4-[3,3-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butyl]-2-(methoxymethyl)-6-methylphenol (PubChem CID 168854578) has the molecular formula C31H40O6 and a molecular weight of 508.66 g/mol. Its IUPAC name is 4-[3,3-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butyl]-2-(methoxymethyl)-6-methylphenol.

Molecular Properties

Compound Name4-[3,3-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butyl]-2-(methoxymethyl)-6-methylphenol
PubChem CID168854578
Molecular FormulaC31H40O6
Molecular Weight508.66 g/mol
Exact Mass508.28
IUPAC Name4-[3,3-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butyl]-2-(methoxymethyl)-6-methylphenol
SMILESCOCc1cc(CCC(C)(c2cc(C)c(O)c(COC)c2)c2cc(C)c(O)c(COC)c2)cc(C)c1O
InChIInChI=1S/C31H40O6/c1-19-10-22(13-23(16-35-5)28(19)32)8-9-31(4,26-11-20(2)29(33)24(14-26)17-36-6)27-12-21(3)30(34)25(15-27)18-37-7/h10-15,32-34H,8-9,16-18H2,1-7H3
InChIKeyDJYZFFUIOICTGD-UHFFFAOYSA-N
XLogP6.11
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3,3-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butyl]-2-(methoxymethyl)-6-methylphenol?
The IUPAC name of 4-[3,3-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butyl]-2-(methoxymethyl)-6-methylphenol (CID 168854578) is 4-[3,3-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butyl]-2-(methoxymethyl)-6-methylphenol.
What is the SMILES notation for 4-[3,3-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butyl]-2-(methoxymethyl)-6-methylphenol?
The canonical SMILES for 4-[3,3-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butyl]-2-(methoxymethyl)-6-methylphenol is COCc1cc(CCC(C)(c2cc(C)c(O)c(COC)c2)c2cc(C)c(O)c(COC)c2)cc(C)c1O.
What is the InChIKey of 4-[3,3-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butyl]-2-(methoxymethyl)-6-methylphenol?
The InChIKey is DJYZFFUIOICTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O6/c1-19-10-22(13-23(16-35-5)28(19)32)8-9-31(4,26-11-20(2)29(33)24(14-26)17-36-6)27-12-21(3)30(34)25(15-27)18-37-7/h10-15,32-34H,8-9,16-18H2,1-7H3.
What are the key properties of 4-[3,3-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butyl]-2-(methoxymethyl)-6-methylphenol?
4-[3,3-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butyl]-2-(methoxymethyl)-6-methylphenol has a molecular weight of 508.66 g/mol, XLogP of 6.11, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-bis[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]butyl]-2-(methoxymethyl)-6-methylphenol is sourced from PubChem (CID 168854578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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