4-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

C20H22O6 — CID 90277082

IUPAC4-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
SMILESCOc1cc(CC2C(=O)OCC2Cc2ccc(O)c(CO)c2)ccc1O
InChIInChI=1S/C20H22O6/c1-25-19-9-13(3-5-18(19)23)8-16-15(11-26-20(16)24)7-12-2-4-17(22)14(6-12)10-21/h2-6,9,15-16,21-23H,7-8,10-11H2,1H3
InChIKeyRLAVZTIDWZHYNN-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.17
Rot. Bonds6

About 4-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

4-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one (PubChem CID 90277082) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is 4-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name4-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
PubChem CID90277082
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name4-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
SMILESCOc1cc(CC2C(=O)OCC2Cc2ccc(O)c(CO)c2)ccc1O
InChIInChI=1S/C20H22O6/c1-25-19-9-13(3-5-18(19)23)8-16-15(11-26-20(16)24)7-12-2-4-17(22)14(6-12)10-21/h2-6,9,15-16,21-23H,7-8,10-11H2,1H3
InChIKeyRLAVZTIDWZHYNN-UHFFFAOYSA-N
XLogP2.17
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3,4-dihydroxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 73409570
4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 78201091
(3S,4S)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 11210543
4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 163046461
(3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]oxolan-2-one
CID 10853716
3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one
CID 72957977
(3R,4R)-4-[[3-[(1S,2R)-1,3-dihydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 163033765
(3R,4R)-3-[[3-[5-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 155531872
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;propanoate
CID 131742255
(3R,4R)-3-[(3-butoxy-4-hydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
CID 71574966
(3R,4R)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
CID 23757184
(3R,4R)-3,4-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-2-one
CID 11633104

Frequently Asked Questions

What is the IUPAC name of 4-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one?
The IUPAC name of 4-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one (CID 90277082) is 4-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one.
What is the SMILES notation for 4-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one?
The canonical SMILES for 4-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one is COc1cc(CC2C(=O)OCC2Cc2ccc(O)c(CO)c2)ccc1O.
What is the InChIKey of 4-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one?
The InChIKey is RLAVZTIDWZHYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6/c1-25-19-9-13(3-5-18(19)23)8-16-15(11-26-20(16)24)7-12-2-4-17(22)14(6-12)10-21/h2-6,9,15-16,21-23H,7-8,10-11H2,1H3.
What are the key properties of 4-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one?
4-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one has a molecular weight of 358.39 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one is sourced from PubChem (CID 90277082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).