[4-[[(3R,4R)-4-[(S)-acetyloxy-(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate

C25H28O9 — CID 23259399

IUPAC[4-[[(3R,4R)-4-[(S)-acetyloxy-(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate
SMILESCOc1ccc([C@@H](OC(C)=O)[C@H]2COC(=O)[C@@H]2Cc2ccc(OC(C)=O)c(OC)c2)cc1OC
InChIInChI=1S/C25H28O9/c1-14(26)33-21-8-6-16(11-22(21)30-4)10-18-19(13-32-25(18)28)24(34-15(2)27)17-7-9-20(29-3)23(12-17)31-5/h6-9,11-12,18-19,24H,10,13H2,1-5H3/t18-,19+,24-/m1/s1
InChIKeyJSGLSNVATHERIT-YDIMBITNSA-N
MW472.49 g/mol
LogP3.27
Rot. Bonds9

About [4-[[(3R,4R)-4-[(S)-acetyloxy-(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate

[4-[[(3R,4R)-4-[(S)-acetyloxy-(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate (PubChem CID 23259399) has the molecular formula C25H28O9 and a molecular weight of 472.49 g/mol. Its IUPAC name is [4-[[(3R,4R)-4-[(S)-acetyloxy-(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[[(3R,4R)-4-[(S)-acetyloxy-(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate
PubChem CID23259399
Molecular FormulaC25H28O9
Molecular Weight472.49 g/mol
Exact Mass472.17
IUPAC Name[4-[[(3R,4R)-4-[(S)-acetyloxy-(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate
SMILESCOc1ccc([C@@H](OC(C)=O)[C@H]2COC(=O)[C@@H]2Cc2ccc(OC(C)=O)c(OC)c2)cc1OC
InChIInChI=1S/C25H28O9/c1-14(26)33-21-8-6-16(11-22(21)30-4)10-18-19(13-32-25(18)28)24(34-15(2)27)17-7-9-20(29-3)23(12-17)31-5/h6-9,11-12,18-19,24H,10,13H2,1-5H3/t18-,19+,24-/m1/s1
InChIKeyJSGLSNVATHERIT-YDIMBITNSA-N
XLogP3.27
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 3,3-dimethylbutanoate
CID 71714075
4-[hydroxy-(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one
CID 73018881
(3R,4R)-4-[(S)-hydroxy-(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one
CID 11581568
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 71714216
(3R,4S)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(R)-(4-hydroxy-3-methoxyphenyl)-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-one
CID 102190930
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]oxyphenyl]methyl]oxolan-2-one
CID 132536089
(3S,4R)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 10993417
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate
CID 71512507
(3S,4S)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[hydroxy-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
CID 132583378
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] N-methyl-N-phenylcarbamate
CID 127043057
4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]oxolan-2-one
CID 66549178
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]oxolan-2-one
CID 140918252

Frequently Asked Questions

What is the IUPAC name of [4-[[(3R,4R)-4-[(S)-acetyloxy-(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[[(3R,4R)-4-[(S)-acetyloxy-(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate (CID 23259399) is [4-[[(3R,4R)-4-[(S)-acetyloxy-(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[[(3R,4R)-4-[(S)-acetyloxy-(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[[(3R,4R)-4-[(S)-acetyloxy-(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate is COc1ccc([C@@H](OC(C)=O)[C@H]2COC(=O)[C@@H]2Cc2ccc(OC(C)=O)c(OC)c2)cc1OC.
What is the InChIKey of [4-[[(3R,4R)-4-[(S)-acetyloxy-(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate?
The InChIKey is JSGLSNVATHERIT-YDIMBITNSA-N. The full InChI is InChI=1S/C25H28O9/c1-14(26)33-21-8-6-16(11-22(21)30-4)10-18-19(13-32-25(18)28)24(34-15(2)27)17-7-9-20(29-3)23(12-17)31-5/h6-9,11-12,18-19,24H,10,13H2,1-5H3/t18-,19+,24-/m1/s1.
What are the key properties of [4-[[(3R,4R)-4-[(S)-acetyloxy-(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate?
[4-[[(3R,4R)-4-[(S)-acetyloxy-(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate has a molecular weight of 472.49 g/mol, XLogP of 3.27, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3R,4R)-4-[(S)-acetyloxy-(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 23259399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).