4-[(2S,3S)-2-(hydroxymethyl)-6-[(E)-2-quinolin-2-ylethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2,6-dimethoxyphenol

C28H25NO6 — CID 171356827

IUPAC4-[(2S,3S)-2-(hydroxymethyl)-6-[(E)-2-quinolin-2-ylethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2,6-dimethoxyphenol
SMILESCOc1cc([C@@H]2Oc3cc(/C=C/c4ccc5ccccc5n4)ccc3O[C@H]2CO)cc(OC)c1O
InChIInChI=1S/C28H25NO6/c1-32-24-14-19(15-25(33-2)27(24)31)28-26(16-30)34-22-12-8-17(13-23(22)35-28)7-10-20-11-9-18-5-3-4-6-21(18)29-20/h3-15,26,28,30-31H,16H2,1-2H3/b10-7+/t26-,28-/m0/s1
InChIKeyOZTBPXVWSKBXDQ-ARFDUNJTSA-N
MW471.51 g/mol
LogP5.00
Rot. Bonds6

About 4-[(2S,3S)-2-(hydroxymethyl)-6-[(E)-2-quinolin-2-ylethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2,6-dimethoxyphenol

4-[(2S,3S)-2-(hydroxymethyl)-6-[(E)-2-quinolin-2-ylethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2,6-dimethoxyphenol (PubChem CID 171356827) has the molecular formula C28H25NO6 and a molecular weight of 471.51 g/mol. Its IUPAC name is 4-[(2S,3S)-2-(hydroxymethyl)-6-[(E)-2-quinolin-2-ylethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[(2S,3S)-2-(hydroxymethyl)-6-[(E)-2-quinolin-2-ylethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2,6-dimethoxyphenol
PubChem CID171356827
Molecular FormulaC28H25NO6
Molecular Weight471.51 g/mol
Exact Mass471.17
IUPAC Name4-[(2S,3S)-2-(hydroxymethyl)-6-[(E)-2-quinolin-2-ylethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2,6-dimethoxyphenol
SMILESCOc1cc([C@@H]2Oc3cc(/C=C/c4ccc5ccccc5n4)ccc3O[C@H]2CO)cc(OC)c1O
InChIInChI=1S/C28H25NO6/c1-32-24-14-19(15-25(33-2)27(24)31)28-26(16-30)34-22-12-8-17(13-23(22)35-28)7-10-20-11-9-18-5-3-4-6-21(18)29-20/h3-15,26,28,30-31H,16H2,1-2H3/b10-7+/t26-,28-/m0/s1
InChIKeyOZTBPXVWSKBXDQ-ARFDUNJTSA-N
XLogP5.00
TPSA90.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-2-(hydroxymethyl)-6-[(E)-2-quinolin-2-ylethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[(2S,3S)-2-(hydroxymethyl)-6-[(E)-2-quinolin-2-ylethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2,6-dimethoxyphenol (CID 171356827) is 4-[(2S,3S)-2-(hydroxymethyl)-6-[(E)-2-quinolin-2-ylethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[(2S,3S)-2-(hydroxymethyl)-6-[(E)-2-quinolin-2-ylethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[(2S,3S)-2-(hydroxymethyl)-6-[(E)-2-quinolin-2-ylethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2,6-dimethoxyphenol is COc1cc([C@@H]2Oc3cc(/C=C/c4ccc5ccccc5n4)ccc3O[C@H]2CO)cc(OC)c1O.
What is the InChIKey of 4-[(2S,3S)-2-(hydroxymethyl)-6-[(E)-2-quinolin-2-ylethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2,6-dimethoxyphenol?
The InChIKey is OZTBPXVWSKBXDQ-ARFDUNJTSA-N. The full InChI is InChI=1S/C28H25NO6/c1-32-24-14-19(15-25(33-2)27(24)31)28-26(16-30)34-22-12-8-17(13-23(22)35-28)7-10-20-11-9-18-5-3-4-6-21(18)29-20/h3-15,26,28,30-31H,16H2,1-2H3/b10-7+/t26-,28-/m0/s1.
What are the key properties of 4-[(2S,3S)-2-(hydroxymethyl)-6-[(E)-2-quinolin-2-ylethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2,6-dimethoxyphenol?
4-[(2S,3S)-2-(hydroxymethyl)-6-[(E)-2-quinolin-2-ylethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2,6-dimethoxyphenol has a molecular weight of 471.51 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-2-(hydroxymethyl)-6-[(E)-2-quinolin-2-ylethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2,6-dimethoxyphenol is sourced from PubChem (CID 171356827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).