3-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol

C29H36O4 — CID 10182294

IUPAC3-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol
SMILESCCC(O)(CC)c1cc(C)c(-c2cccc(OCc3ccc(CO)c(CO)c3)c2C)c(C)c1
InChIInChI=1S/C29H36O4/c1-6-29(32,7-2)25-13-19(3)28(20(4)14-25)26-9-8-10-27(21(26)5)33-18-22-11-12-23(16-30)24(15-22)17-31/h8-15,30-32H,6-7,16-18H2,1-5H3
InChIKeyBQCLLLJGPHXGPE-UHFFFAOYSA-N
MW448.60 g/mol
LogP5.85
Rot. Bonds9

About 3-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol

3-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol (PubChem CID 10182294) has the molecular formula C29H36O4 and a molecular weight of 448.60 g/mol. Its IUPAC name is 3-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol.

Molecular Properties

Compound Name3-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol
PubChem CID10182294
Molecular FormulaC29H36O4
Molecular Weight448.60 g/mol
Exact Mass448.26
IUPAC Name3-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol
SMILESCCC(O)(CC)c1cc(C)c(-c2cccc(OCc3ccc(CO)c(CO)c3)c2C)c(C)c1
InChIInChI=1S/C29H36O4/c1-6-29(32,7-2)25-13-19(3)28(20(4)14-25)26-9-8-10-27(21(26)5)33-18-22-11-12-23(16-30)24(15-22)17-31/h8-15,30-32H,6-7,16-18H2,1-5H3
InChIKeyBQCLLLJGPHXGPE-UHFFFAOYSA-N
XLogP5.85
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol with MolForge

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Related Compounds

3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol
CID 22606957
3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]thiophen-2-yl]-3-methylphenyl]pentan-3-ol
CID 10159537
1-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]phenyl]pentan-1-ol
CID 70142648
3-[4-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol
CID 22606897
8-[2-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylnonan-3-ol
CID 70187711
4-[[4-ethyl-3-[2-ethyl-4-(3-hydroxypentan-3-yl)phenyl]phenoxy]methyl]-2-(hydroxymethyl)-6-methylphenol
CID 140556409
(2-methyl-3-phenylmethoxyphenyl)methanol
CID 58087471
ethane;(2-methyl-3-phenylmethoxyphenyl)methanol
CID 143384106
3-[6-[3-[[3-(hydroxymethyl)-4-methoxyphenyl]methoxy]phenyl]-3-pyridinyl]pentan-3-ol
CID 174457698
7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylocta-4,6-dien-3-ol
CID 57058058
[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]methanol
CID 58082934
(Z)-7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethyloct-6-en-4-yn-3-ol
CID 87435429

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol?
The IUPAC name of 3-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol (CID 10182294) is 3-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol.
What is the SMILES notation for 3-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol?
The canonical SMILES for 3-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol is CCC(O)(CC)c1cc(C)c(-c2cccc(OCc3ccc(CO)c(CO)c3)c2C)c(C)c1.
What is the InChIKey of 3-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol?
The InChIKey is BQCLLLJGPHXGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O4/c1-6-29(32,7-2)25-13-19(3)28(20(4)14-25)26-9-8-10-27(21(26)5)33-18-22-11-12-23(16-30)24(15-22)17-31/h8-15,30-32H,6-7,16-18H2,1-5H3.
What are the key properties of 3-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol?
3-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol has a molecular weight of 448.60 g/mol, XLogP of 5.85, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol is sourced from PubChem (CID 10182294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).