[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl butanoate

C24H30O8 — CID 162954810

IUPAC[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl butanoate
SMILESCCCC(=O)OCC1C(c2ccc(O)c(OC)c2)OCC1(O)Cc1ccc(O)c(OC)c1
InChIInChI=1S/C24H30O8/c1-4-5-22(27)31-13-17-23(16-7-9-19(26)21(11-16)30-3)32-14-24(17,28)12-15-6-8-18(25)20(10-15)29-2/h6-11,17,23,25-26,28H,4-5,12-14H2,1-3H3
InChIKeyGLVJBBUJACXZKA-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.12
Rot. Bonds9

About [4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl butanoate

[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl butanoate (PubChem CID 162954810) has the molecular formula C24H30O8 and a molecular weight of 446.50 g/mol. Its IUPAC name is [4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl butanoate.

Molecular Properties

Compound Name[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl butanoate
PubChem CID162954810
Molecular FormulaC24H30O8
Molecular Weight446.50 g/mol
Exact Mass446.19
IUPAC Name[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl butanoate
SMILESCCCC(=O)OCC1C(c2ccc(O)c(OC)c2)OCC1(O)Cc1ccc(O)c(OC)c1
InChIInChI=1S/C24H30O8/c1-4-5-22(27)31-13-17-23(16-7-9-19(26)21(11-16)30-3)32-14-24(17,28)12-15-6-8-18(25)20(10-15)29-2/h6-11,17,23,25-26,28H,4-5,12-14H2,1-3H3
InChIKeyGLVJBBUJACXZKA-UHFFFAOYSA-N
XLogP3.12
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,3R,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate
CID 102004562
5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
CID 586733
acetic acid;(3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
CID 91895482
5-[4-hydroxy-3-[2-hydroxy-5-[4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-3-methoxyphenyl]-5-methoxyphenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
CID 14033810
5-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
CID 592106
4-[(2R,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol
CID 162852737
(2S,3R,4S,5S,6R)-2-[4-[[(3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162911381
3-[[4-hydroxy-3-[2-hydroxy-5-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]methyl]-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-ol
CID 163037969
[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate
CID 102280073
(2S,3R,4S,5S,6R)-2-[4-[[(3S,4R,5S)-4-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxymethyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162864214
4-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-2-methoxyphenol
CID 146950417
(3R,3aR,6S,6aS)-3,6-bis(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol
CID 162873785

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl butanoate?
The IUPAC name of [4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl butanoate (CID 162954810) is [4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl butanoate.
What is the SMILES notation for [4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl butanoate?
The canonical SMILES for [4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl butanoate is CCCC(=O)OCC1C(c2ccc(O)c(OC)c2)OCC1(O)Cc1ccc(O)c(OC)c1.
What is the InChIKey of [4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl butanoate?
The InChIKey is GLVJBBUJACXZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O8/c1-4-5-22(27)31-13-17-23(16-7-9-19(26)21(11-16)30-3)32-14-24(17,28)12-15-6-8-18(25)20(10-15)29-2/h6-11,17,23,25-26,28H,4-5,12-14H2,1-3H3.
What are the key properties of [4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl butanoate?
[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl butanoate has a molecular weight of 446.50 g/mol, XLogP of 3.12, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl butanoate is sourced from PubChem (CID 162954810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).