(3R,4S)-3-(4-benzylpiperidin-1-yl)-3,4-dihydro-2H-chromene-4,7-diol

C21H25NO3 — CID 10854580

IUPAC(3R,4S)-3-(4-benzylpiperidin-1-yl)-3,4-dihydro-2H-chromene-4,7-diol
SMILESOc1ccc2c(c1)OC[C@@H](N1CCC(Cc3ccccc3)CC1)[C@H]2O
InChIInChI=1S/C21H25NO3/c23-17-6-7-18-20(13-17)25-14-19(21(18)24)22-10-8-16(9-11-22)12-15-4-2-1-3-5-15/h1-7,13,16,19,21,23-24H,8-12,14H2/t19-,21+/m1/s1
InChIKeyLBWGGMZSOYQNAK-CTNGQTDRSA-N
MW339.44 g/mol
LogP3.14
Rot. Bonds3

About (3R,4S)-3-(4-benzylpiperidin-1-yl)-3,4-dihydro-2H-chromene-4,7-diol

(3R,4S)-3-(4-benzylpiperidin-1-yl)-3,4-dihydro-2H-chromene-4,7-diol (PubChem CID 10854580) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (3R,4S)-3-(4-benzylpiperidin-1-yl)-3,4-dihydro-2H-chromene-4,7-diol.

Molecular Properties

Compound Name(3R,4S)-3-(4-benzylpiperidin-1-yl)-3,4-dihydro-2H-chromene-4,7-diol
PubChem CID10854580
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(3R,4S)-3-(4-benzylpiperidin-1-yl)-3,4-dihydro-2H-chromene-4,7-diol
SMILESOc1ccc2c(c1)OC[C@@H](N1CCC(Cc3ccccc3)CC1)[C@H]2O
InChIInChI=1S/C21H25NO3/c23-17-6-7-18-20(13-17)25-14-19(21(18)24)22-10-8-16(9-11-22)12-15-4-2-1-3-5-15/h1-7,13,16,19,21,23-24H,8-12,14H2/t19-,21+/m1/s1
InChIKeyLBWGGMZSOYQNAK-CTNGQTDRSA-N
XLogP3.14
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-benzylpiperidin-1-yl)-3,4-dihydro-2H-chromene-4,7-diol?
The IUPAC name of (3R,4S)-3-(4-benzylpiperidin-1-yl)-3,4-dihydro-2H-chromene-4,7-diol (CID 10854580) is (3R,4S)-3-(4-benzylpiperidin-1-yl)-3,4-dihydro-2H-chromene-4,7-diol.
What is the SMILES notation for (3R,4S)-3-(4-benzylpiperidin-1-yl)-3,4-dihydro-2H-chromene-4,7-diol?
The canonical SMILES for (3R,4S)-3-(4-benzylpiperidin-1-yl)-3,4-dihydro-2H-chromene-4,7-diol is Oc1ccc2c(c1)OC[C@@H](N1CCC(Cc3ccccc3)CC1)[C@H]2O.
What is the InChIKey of (3R,4S)-3-(4-benzylpiperidin-1-yl)-3,4-dihydro-2H-chromene-4,7-diol?
The InChIKey is LBWGGMZSOYQNAK-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H25NO3/c23-17-6-7-18-20(13-17)25-14-19(21(18)24)22-10-8-16(9-11-22)12-15-4-2-1-3-5-15/h1-7,13,16,19,21,23-24H,8-12,14H2/t19-,21+/m1/s1.
What are the key properties of (3R,4S)-3-(4-benzylpiperidin-1-yl)-3,4-dihydro-2H-chromene-4,7-diol?
(3R,4S)-3-(4-benzylpiperidin-1-yl)-3,4-dihydro-2H-chromene-4,7-diol has a molecular weight of 339.44 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(4-benzylpiperidin-1-yl)-3,4-dihydro-2H-chromene-4,7-diol is sourced from PubChem (CID 10854580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).