5-[(2R,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2,3-dimethoxyphenol

C21H24O6 — CID 118711164

IUPAC5-[(2R,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2,3-dimethoxyphenol
SMILESCOc1cc([C@@H]2O[C@H](c3ccc4c(c3)OCO4)[C@H](C)[C@H]2C)cc(O)c1OC
InChIInChI=1S/C21H24O6/c1-11-12(2)20(14-7-15(22)21(24-4)18(9-14)23-3)27-19(11)13-5-6-16-17(8-13)26-10-25-16/h5-9,11-12,19-20,22H,10H2,1-4H3/t11-,12-,19+,20-/m1/s1
InChIKeyRYXZHMFDFUHLJB-DRLYEABHSA-N
MW372.42 g/mol
LogP4.22
Rot. Bonds4

About 5-[(2R,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2,3-dimethoxyphenol

5-[(2R,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2,3-dimethoxyphenol (PubChem CID 118711164) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is 5-[(2R,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2,3-dimethoxyphenol.

Molecular Properties

Compound Name5-[(2R,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2,3-dimethoxyphenol
PubChem CID118711164
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name5-[(2R,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2,3-dimethoxyphenol
SMILESCOc1cc([C@@H]2O[C@H](c3ccc4c(c3)OCO4)[C@H](C)[C@H]2C)cc(O)c1OC
InChIInChI=1S/C21H24O6/c1-11-12(2)20(14-7-15(22)21(24-4)18(9-14)23-3)27-19(11)13-5-6-16-17(8-13)26-10-25-16/h5-9,11-12,19-20,22H,10H2,1-4H3/t11-,12-,19+,20-/m1/s1
InChIKeyRYXZHMFDFUHLJB-DRLYEABHSA-N
XLogP4.22
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2,3-dimethoxyphenol?
The IUPAC name of 5-[(2R,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2,3-dimethoxyphenol (CID 118711164) is 5-[(2R,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2,3-dimethoxyphenol.
What is the SMILES notation for 5-[(2R,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2,3-dimethoxyphenol?
The canonical SMILES for 5-[(2R,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2,3-dimethoxyphenol is COc1cc([C@@H]2O[C@H](c3ccc4c(c3)OCO4)[C@H](C)[C@H]2C)cc(O)c1OC.
What is the InChIKey of 5-[(2R,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2,3-dimethoxyphenol?
The InChIKey is RYXZHMFDFUHLJB-DRLYEABHSA-N. The full InChI is InChI=1S/C21H24O6/c1-11-12(2)20(14-7-15(22)21(24-4)18(9-14)23-3)27-19(11)13-5-6-16-17(8-13)26-10-25-16/h5-9,11-12,19-20,22H,10H2,1-4H3/t11-,12-,19+,20-/m1/s1.
What are the key properties of 5-[(2R,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2,3-dimethoxyphenol?
5-[(2R,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2,3-dimethoxyphenol has a molecular weight of 372.42 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2,3-dimethoxyphenol is sourced from PubChem (CID 118711164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).