[1,3-benzodioxol-5-yl-[4-[1,3-benzodioxol-5-yl(hydroxy)methyl]-5-oxooxolan-3-yl]methyl] acetate

C22H20O9 — CID 101272124

IUPAC[1,3-benzodioxol-5-yl-[4-[1,3-benzodioxol-5-yl(hydroxy)methyl]-5-oxooxolan-3-yl]methyl] acetate
SMILESCC(=O)OC(c1ccc2c(c1)OCO2)C1COC(=O)C1C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H20O9/c1-11(23)31-21(13-3-5-16-18(7-13)30-10-28-16)14-8-26-22(25)19(14)20(24)12-2-4-15-17(6-12)29-9-27-15/h2-7,14,19-21,24H,8-10H2,1H3
InChIKeyBEQYWAKTXSGQJH-UHFFFAOYSA-N
MW428.39 g/mol
LogP2.27
Rot. Bonds5

About [1,3-benzodioxol-5-yl-[4-[1,3-benzodioxol-5-yl(hydroxy)methyl]-5-oxooxolan-3-yl]methyl] acetate

[1,3-benzodioxol-5-yl-[4-[1,3-benzodioxol-5-yl(hydroxy)methyl]-5-oxooxolan-3-yl]methyl] acetate (PubChem CID 101272124) has the molecular formula C22H20O9 and a molecular weight of 428.39 g/mol. Its IUPAC name is [1,3-benzodioxol-5-yl-[4-[1,3-benzodioxol-5-yl(hydroxy)methyl]-5-oxooxolan-3-yl]methyl] acetate.

Molecular Properties

Compound Name[1,3-benzodioxol-5-yl-[4-[1,3-benzodioxol-5-yl(hydroxy)methyl]-5-oxooxolan-3-yl]methyl] acetate
PubChem CID101272124
Molecular FormulaC22H20O9
Molecular Weight428.39 g/mol
Exact Mass428.11
IUPAC Name[1,3-benzodioxol-5-yl-[4-[1,3-benzodioxol-5-yl(hydroxy)methyl]-5-oxooxolan-3-yl]methyl] acetate
SMILESCC(=O)OC(c1ccc2c(c1)OCO2)C1COC(=O)C1C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H20O9/c1-11(23)31-21(13-3-5-16-18(7-13)30-10-28-16)14-8-26-22(25)19(14)20(24)12-2-4-15-17(6-12)29-9-27-15/h2-7,14,19-21,24H,8-10H2,1H3
InChIKeyBEQYWAKTXSGQJH-UHFFFAOYSA-N
XLogP2.27
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(3R,4S)-3-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(R)-(3,4-dimethoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one
CID 11341964
[(S)-1,3-benzodioxol-5-yl-[(4R)-2-oxo-1,3-oxazolidin-4-yl]methyl] acetate
CID 101338854
(3R,4R)-4-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-3-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
CID 15168376
[(S)-[(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]-(3,4,5-trimethoxyphenyl)methyl] acetate
CID 14409642
2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid
CID 83647814
(3S,4R)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
CID 163066875
(3S,4R)-3,4-bis[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 163025689
(3S,4R)-4-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 101250001
1,3-benzodioxol-5-yl(trimethylsilyl)methanol
CID 12705761
[(1S)-1-(1,3-benzodioxol-5-yl)prop-2-enyl] acetate
CID 121493501
1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one
CID 14794258
(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[hydroxy-(3-methoxyphenyl)methyl]oxolan-2-one
CID 53320609

Frequently Asked Questions

What is the IUPAC name of [1,3-benzodioxol-5-yl-[4-[1,3-benzodioxol-5-yl(hydroxy)methyl]-5-oxooxolan-3-yl]methyl] acetate?
The IUPAC name of [1,3-benzodioxol-5-yl-[4-[1,3-benzodioxol-5-yl(hydroxy)methyl]-5-oxooxolan-3-yl]methyl] acetate (CID 101272124) is [1,3-benzodioxol-5-yl-[4-[1,3-benzodioxol-5-yl(hydroxy)methyl]-5-oxooxolan-3-yl]methyl] acetate.
What is the SMILES notation for [1,3-benzodioxol-5-yl-[4-[1,3-benzodioxol-5-yl(hydroxy)methyl]-5-oxooxolan-3-yl]methyl] acetate?
The canonical SMILES for [1,3-benzodioxol-5-yl-[4-[1,3-benzodioxol-5-yl(hydroxy)methyl]-5-oxooxolan-3-yl]methyl] acetate is CC(=O)OC(c1ccc2c(c1)OCO2)C1COC(=O)C1C(O)c1ccc2c(c1)OCO2.
What is the InChIKey of [1,3-benzodioxol-5-yl-[4-[1,3-benzodioxol-5-yl(hydroxy)methyl]-5-oxooxolan-3-yl]methyl] acetate?
The InChIKey is BEQYWAKTXSGQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O9/c1-11(23)31-21(13-3-5-16-18(7-13)30-10-28-16)14-8-26-22(25)19(14)20(24)12-2-4-15-17(6-12)29-9-27-15/h2-7,14,19-21,24H,8-10H2,1H3.
What are the key properties of [1,3-benzodioxol-5-yl-[4-[1,3-benzodioxol-5-yl(hydroxy)methyl]-5-oxooxolan-3-yl]methyl] acetate?
[1,3-benzodioxol-5-yl-[4-[1,3-benzodioxol-5-yl(hydroxy)methyl]-5-oxooxolan-3-yl]methyl] acetate has a molecular weight of 428.39 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-benzodioxol-5-yl-[4-[1,3-benzodioxol-5-yl(hydroxy)methyl]-5-oxooxolan-3-yl]methyl] acetate is sourced from PubChem (CID 101272124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).