2-[5-[1,1-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2-hydroxy-3-(2-oxoethyl)phenyl]acetaldehyde

C32H38O9 — CID 137470495

IUPAC2-[5-[1,1-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2-hydroxy-3-(2-oxoethyl)phenyl]acetaldehyde
SMILESCOCc1cc(C(C)(c2cc(CC=O)c(O)c(CC=O)c2)c2cc(COC)c(O)c(COC)c2)cc(COC)c1O
InChIInChI=1S/C32H38O9/c1-32(26-10-20(6-8-33)29(35)21(11-26)7-9-34,27-12-22(16-38-2)30(36)23(13-27)17-39-3)28-14-24(18-40-4)31(37)25(15-28)19-41-5/h8-15,35-37H,6-7,16-19H2,1-5H3
InChIKeyLXYRGDPOEKGLCZ-UHFFFAOYSA-N
MW566.65 g/mol
LogP4.23
Rot. Bonds15

About 2-[5-[1,1-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2-hydroxy-3-(2-oxoethyl)phenyl]acetaldehyde

2-[5-[1,1-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2-hydroxy-3-(2-oxoethyl)phenyl]acetaldehyde (PubChem CID 137470495) has the molecular formula C32H38O9 and a molecular weight of 566.65 g/mol. Its IUPAC name is 2-[5-[1,1-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2-hydroxy-3-(2-oxoethyl)phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[5-[1,1-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2-hydroxy-3-(2-oxoethyl)phenyl]acetaldehyde
PubChem CID137470495
Molecular FormulaC32H38O9
Molecular Weight566.65 g/mol
Exact Mass566.25
IUPAC Name2-[5-[1,1-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2-hydroxy-3-(2-oxoethyl)phenyl]acetaldehyde
SMILESCOCc1cc(C(C)(c2cc(CC=O)c(O)c(CC=O)c2)c2cc(COC)c(O)c(COC)c2)cc(COC)c1O
InChIInChI=1S/C32H38O9/c1-32(26-10-20(6-8-33)29(35)21(11-26)7-9-34,27-12-22(16-38-2)30(36)23(13-27)17-39-3)28-14-24(18-40-4)31(37)25(15-28)19-41-5/h8-15,35-37H,6-7,16-19H2,1-5H3
InChIKeyLXYRGDPOEKGLCZ-UHFFFAOYSA-N
XLogP4.23
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.65
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-[1-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-1-[4-hydroxy-3-(methoxymethyl)phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis(methoxymethyl)phenol
CID 157433719
4-[1,1-bis[3,5-bis(ethoxymethyl)-4-hydroxyphenyl]ethyl]-2-(ethoxymethyl)-6-ethylphenol
CID 59541081
4-[1-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-1-[8-(methoxymethyl)-4H-1,3-benzodioxin-6-yl]ethyl]-2,6-bis(methoxymethyl)phenol
CID 130392714
4-methoxy-2,6-bis(methoxymethyl)phenol
CID 138470113
4-[2-[4-hydroxy-3,5-bis(1-methoxypropan-2-yloxymethyl)phenyl]propan-2-yl]-2-(methoxymethyl)-6-(1-methoxypropan-2-yloxymethyl)phenol
CID 121336558
2-(2-hydroxyethyl)-4-[2-[3-[2-[4-hydroxy-3-(2-hydroxyethyl)-5-(methoxymethyl)phenyl]propan-2-yl]-5-[2-[4-hydroxy-3-(hydroxymethyl)-5-(methoxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-6-(hydroxymethyl)phenol
CID 90335386
2,3-dihydroxy-6-(methoxymethyl)-4-methylbenzaldehyde
CID 150672330
2-[5-fluoro-2-(methoxymethyl)phenyl]acetaldehyde
CID 83876007
2-(5-fluoro-2-hydroxy-3-methylphenyl)acetaldehyde
CID 83873729
2-(5-bromo-2-hydroxy-3-methylphenyl)acetaldehyde
CID 83893529
4-[1-(3,5-diethyl-4-hydroxyphenyl)-2,2-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2,6-diethylphenol
CID 118593438
4-[1-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-1-[4-hydroxy-3-(hydroxymethyl)-5-methylphenyl]ethyl]-2,6-dimethylphenol;methanol
CID 145345584

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1,1-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2-hydroxy-3-(2-oxoethyl)phenyl]acetaldehyde?
The IUPAC name of 2-[5-[1,1-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2-hydroxy-3-(2-oxoethyl)phenyl]acetaldehyde (CID 137470495) is 2-[5-[1,1-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2-hydroxy-3-(2-oxoethyl)phenyl]acetaldehyde.
What is the SMILES notation for 2-[5-[1,1-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2-hydroxy-3-(2-oxoethyl)phenyl]acetaldehyde?
The canonical SMILES for 2-[5-[1,1-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2-hydroxy-3-(2-oxoethyl)phenyl]acetaldehyde is COCc1cc(C(C)(c2cc(CC=O)c(O)c(CC=O)c2)c2cc(COC)c(O)c(COC)c2)cc(COC)c1O.
What is the InChIKey of 2-[5-[1,1-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2-hydroxy-3-(2-oxoethyl)phenyl]acetaldehyde?
The InChIKey is LXYRGDPOEKGLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O9/c1-32(26-10-20(6-8-33)29(35)21(11-26)7-9-34,27-12-22(16-38-2)30(36)23(13-27)17-39-3)28-14-24(18-40-4)31(37)25(15-28)19-41-5/h8-15,35-37H,6-7,16-19H2,1-5H3.
What are the key properties of 2-[5-[1,1-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2-hydroxy-3-(2-oxoethyl)phenyl]acetaldehyde?
2-[5-[1,1-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2-hydroxy-3-(2-oxoethyl)phenyl]acetaldehyde has a molecular weight of 566.65 g/mol, XLogP of 4.23, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1,1-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2-hydroxy-3-(2-oxoethyl)phenyl]acetaldehyde is sourced from PubChem (CID 137470495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).