3-[(3,4-dihydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one

C20H22O7 — CID 78413096

IUPAC3-[(3,4-dihydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
SMILESCOc1ccc(CC2COC(=O)C2(O)Cc2ccc(O)c(O)c2)cc1OC
InChIInChI=1S/C20H22O7/c1-25-17-6-4-12(9-18(17)26-2)7-14-11-27-19(23)20(14,24)10-13-3-5-15(21)16(22)8-13/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3
InChIKeyICLKSXRVILEJPK-UHFFFAOYSA-N
MW374.39 g/mol
LogP1.80
Rot. Bonds6

About 3-[(3,4-dihydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one

3-[(3,4-dihydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one (PubChem CID 78413096) has the molecular formula C20H22O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is 3-[(3,4-dihydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one.

Molecular Properties

Compound Name3-[(3,4-dihydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
PubChem CID78413096
Molecular FormulaC20H22O7
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name3-[(3,4-dihydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
SMILESCOc1ccc(CC2COC(=O)C2(O)Cc2ccc(O)c(O)c2)cc1OC
InChIInChI=1S/C20H22O7/c1-25-17-6-4-12(9-18(17)26-2)7-14-11-27-19(23)20(14,24)10-13-3-5-15(21)16(22)8-13/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3
InChIKeyICLKSXRVILEJPK-UHFFFAOYSA-N
XLogP1.80
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 14159539
(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
CID 10916044
(3R,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
CID 14630578
3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3-methoxy-4-nitrosophenyl)methyl]oxolan-2-one
CID 142844671
3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
CID 75115391
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
CID 162866315
[(3S,4S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] acetate
CID 102023275
(3S,4S)-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[4-hydroxy-3-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]oxolan-2-one
CID 154812538
(2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol;(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one;(3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 87948563
3-[(3,4-dihydroxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 73409570
(3S,4R)-3-hydroxy-4-[(S)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one
CID 10769382
[(3S,4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] (Z)-2-methylbut-2-enoate
CID 101297597

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dihydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one?
The IUPAC name of 3-[(3,4-dihydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one (CID 78413096) is 3-[(3,4-dihydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one.
What is the SMILES notation for 3-[(3,4-dihydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one?
The canonical SMILES for 3-[(3,4-dihydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one is COc1ccc(CC2COC(=O)C2(O)Cc2ccc(O)c(O)c2)cc1OC.
What is the InChIKey of 3-[(3,4-dihydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one?
The InChIKey is ICLKSXRVILEJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O7/c1-25-17-6-4-12(9-18(17)26-2)7-14-11-27-19(23)20(14,24)10-13-3-5-15(21)16(22)8-13/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3.
What are the key properties of 3-[(3,4-dihydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one?
3-[(3,4-dihydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one has a molecular weight of 374.39 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dihydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one is sourced from PubChem (CID 78413096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).