[(R)-1,3-benzodioxol-5-yl-[4-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2H-furan-3-yl]methyl] acetate

C23H22O8 — CID 23238579

IUPAC[(R)-1,3-benzodioxol-5-yl-[4-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2H-furan-3-yl]methyl] acetate
SMILESCOc1ccc(CC2=C([C@H](OC(C)=O)c3ccc4c(c3)OCO4)COC2=O)cc1OC
InChIInChI=1S/C23H22O8/c1-13(24)31-22(15-5-7-19-21(10-15)30-12-29-19)17-11-28-23(25)16(17)8-14-4-6-18(26-2)20(9-14)27-3/h4-7,9-10,22H,8,11-12H2,1-3H3/t22-/m1/s1
InChIKeyDBJNRTJTZVYOFR-JOCHJYFZSA-N
MW426.42 g/mol
LogP3.13
Rot. Bonds7

About [(R)-1,3-benzodioxol-5-yl-[4-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2H-furan-3-yl]methyl] acetate

[(R)-1,3-benzodioxol-5-yl-[4-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2H-furan-3-yl]methyl] acetate (PubChem CID 23238579) has the molecular formula C23H22O8 and a molecular weight of 426.42 g/mol. Its IUPAC name is [(R)-1,3-benzodioxol-5-yl-[4-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2H-furan-3-yl]methyl] acetate.

Molecular Properties

Compound Name[(R)-1,3-benzodioxol-5-yl-[4-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2H-furan-3-yl]methyl] acetate
PubChem CID23238579
Molecular FormulaC23H22O8
Molecular Weight426.42 g/mol
Exact Mass426.13
IUPAC Name[(R)-1,3-benzodioxol-5-yl-[4-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2H-furan-3-yl]methyl] acetate
SMILESCOc1ccc(CC2=C([C@H](OC(C)=O)c3ccc4c(c3)OCO4)COC2=O)cc1OC
InChIInChI=1S/C23H22O8/c1-13(24)31-22(15-5-7-19-21(10-15)30-12-29-19)17-11-28-23(25)16(17)8-14-4-6-18(26-2)20(9-14)27-3/h4-7,9-10,22H,8,11-12H2,1-3H3/t22-/m1/s1
InChIKeyDBJNRTJTZVYOFR-JOCHJYFZSA-N
XLogP3.13
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(R)-1,3-benzodioxol-5-yl-[4-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2H-furan-3-yl]methyl] acetate with MolForge

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Related Compounds

(3S,4R)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
CID 163066875
6-[(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
CID 71517955
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3,4-dimethoxybenzamide
CID 42456106
(2S,3S)-1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol
CID 11303844
5-[(3,4-dimethoxyphenyl)methylsulfinylmethyl]-1,3-benzodioxole
CID 10711770
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 18111575
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3,4-dimethoxybenzamide
CID 42457132
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide
CID 90613624
[(1S)-1-(1,3-benzodioxol-5-yl)prop-2-enyl] acetate
CID 121493501
[(S)-[(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]-(3,4,5-trimethoxyphenyl)methyl] acetate
CID 14409642
3-[1,2-bis(1,3-benzodioxol-5-yl)ethyl]-4-hydroxy-2H-furan-5-one
CID 11760358
2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid
CID 83647814

Frequently Asked Questions

What is the IUPAC name of [(R)-1,3-benzodioxol-5-yl-[4-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2H-furan-3-yl]methyl] acetate?
The IUPAC name of [(R)-1,3-benzodioxol-5-yl-[4-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2H-furan-3-yl]methyl] acetate (CID 23238579) is [(R)-1,3-benzodioxol-5-yl-[4-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2H-furan-3-yl]methyl] acetate.
What is the SMILES notation for [(R)-1,3-benzodioxol-5-yl-[4-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2H-furan-3-yl]methyl] acetate?
The canonical SMILES for [(R)-1,3-benzodioxol-5-yl-[4-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2H-furan-3-yl]methyl] acetate is COc1ccc(CC2=C([C@H](OC(C)=O)c3ccc4c(c3)OCO4)COC2=O)cc1OC.
What is the InChIKey of [(R)-1,3-benzodioxol-5-yl-[4-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2H-furan-3-yl]methyl] acetate?
The InChIKey is DBJNRTJTZVYOFR-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H22O8/c1-13(24)31-22(15-5-7-19-21(10-15)30-12-29-19)17-11-28-23(25)16(17)8-14-4-6-18(26-2)20(9-14)27-3/h4-7,9-10,22H,8,11-12H2,1-3H3/t22-/m1/s1.
What are the key properties of [(R)-1,3-benzodioxol-5-yl-[4-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2H-furan-3-yl]methyl] acetate?
[(R)-1,3-benzodioxol-5-yl-[4-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2H-furan-3-yl]methyl] acetate has a molecular weight of 426.42 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-1,3-benzodioxol-5-yl-[4-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2H-furan-3-yl]methyl] acetate is sourced from PubChem (CID 23238579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).