(2S)-2-[[(3R)-3-(3-hydroxyphenyl)piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol

C20H23NO4 — CID 25175171

IUPAC(2S)-2-[[(3R)-3-(3-hydroxyphenyl)piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESOc1cccc([C@H]2CCCN(C[C@H]3COc4cc(O)ccc4O3)C2)c1
InChIInChI=1S/C20H23NO4/c22-16-5-1-3-14(9-16)15-4-2-8-21(11-15)12-18-13-24-20-10-17(23)6-7-19(20)25-18/h1,3,5-7,9-10,15,18,22-23H,2,4,8,11-13H2/t15-,18-/m0/s1
InChIKeyAUCDZTAMOHGRFP-YJBOKZPZSA-N
MW341.41 g/mol
LogP3.12
Rot. Bonds3

About (2S)-2-[[(3R)-3-(3-hydroxyphenyl)piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol

(2S)-2-[[(3R)-3-(3-hydroxyphenyl)piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol (PubChem CID 25175171) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (2S)-2-[[(3R)-3-(3-hydroxyphenyl)piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol.

Molecular Properties

Compound Name(2S)-2-[[(3R)-3-(3-hydroxyphenyl)piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol
PubChem CID25175171
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(2S)-2-[[(3R)-3-(3-hydroxyphenyl)piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESOc1cccc([C@H]2CCCN(C[C@H]3COc4cc(O)ccc4O3)C2)c1
InChIInChI=1S/C20H23NO4/c22-16-5-1-3-14(9-16)15-4-2-8-21(11-15)12-18-13-24-20-10-17(23)6-7-19(20)25-18/h1,3,5-7,9-10,15,18,22-23H,2,4,8,11-13H2/t15-,18-/m0/s1
InChIKeyAUCDZTAMOHGRFP-YJBOKZPZSA-N
XLogP3.12
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R)-3-(3-hydroxyphenyl)piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol?
The IUPAC name of (2S)-2-[[(3R)-3-(3-hydroxyphenyl)piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol (CID 25175171) is (2S)-2-[[(3R)-3-(3-hydroxyphenyl)piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol.
What is the SMILES notation for (2S)-2-[[(3R)-3-(3-hydroxyphenyl)piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol?
The canonical SMILES for (2S)-2-[[(3R)-3-(3-hydroxyphenyl)piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol is Oc1cccc([C@H]2CCCN(C[C@H]3COc4cc(O)ccc4O3)C2)c1.
What is the InChIKey of (2S)-2-[[(3R)-3-(3-hydroxyphenyl)piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol?
The InChIKey is AUCDZTAMOHGRFP-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H23NO4/c22-16-5-1-3-14(9-16)15-4-2-8-21(11-15)12-18-13-24-20-10-17(23)6-7-19(20)25-18/h1,3,5-7,9-10,15,18,22-23H,2,4,8,11-13H2/t15-,18-/m0/s1.
What are the key properties of (2S)-2-[[(3R)-3-(3-hydroxyphenyl)piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol?
(2S)-2-[[(3R)-3-(3-hydroxyphenyl)piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol has a molecular weight of 341.41 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R)-3-(3-hydroxyphenyl)piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol is sourced from PubChem (CID 25175171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).