(3R,4S)-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol

C20H22FNO4 — CID 10021362

IUPAC(3R,4S)-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol
SMILESOc1ccc2c(c1)OC[C@@H](N1CCC(O)(c3ccc(F)cc3)CC1)[C@H]2O
InChIInChI=1S/C20H22FNO4/c21-14-3-1-13(2-4-14)20(25)7-9-22(10-8-20)17-12-26-18-11-15(23)5-6-16(18)19(17)24/h1-6,11,17,19,23-25H,7-10,12H2/t17-,19+/m1/s1
InChIKeyJGYVZUCCBOVDJE-MJGOQNOKSA-N
MW359.40 g/mol
LogP2.31
Rot. Bonds2

About (3R,4S)-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol

(3R,4S)-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol (PubChem CID 10021362) has the molecular formula C20H22FNO4 and a molecular weight of 359.40 g/mol. Its IUPAC name is (3R,4S)-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol.

Molecular Properties

Compound Name(3R,4S)-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol
PubChem CID10021362
Molecular FormulaC20H22FNO4
Molecular Weight359.40 g/mol
Exact Mass359.15
IUPAC Name(3R,4S)-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol
SMILESOc1ccc2c(c1)OC[C@@H](N1CCC(O)(c3ccc(F)cc3)CC1)[C@H]2O
InChIInChI=1S/C20H22FNO4/c21-14-3-1-13(2-4-14)20(25)7-9-22(10-8-20)17-12-26-18-11-15(23)5-6-16(18)19(17)24/h1-6,11,17,19,23-25H,7-10,12H2/t17-,19+/m1/s1
InChIKeyJGYVZUCCBOVDJE-MJGOQNOKSA-N
XLogP2.31
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol?
The IUPAC name of (3R,4S)-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol (CID 10021362) is (3R,4S)-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol.
What is the SMILES notation for (3R,4S)-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol?
The canonical SMILES for (3R,4S)-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol is Oc1ccc2c(c1)OC[C@@H](N1CCC(O)(c3ccc(F)cc3)CC1)[C@H]2O.
What is the InChIKey of (3R,4S)-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol?
The InChIKey is JGYVZUCCBOVDJE-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H22FNO4/c21-14-3-1-13(2-4-14)20(25)7-9-22(10-8-20)17-12-26-18-11-15(23)5-6-16(18)19(17)24/h1-6,11,17,19,23-25H,7-10,12H2/t17-,19+/m1/s1.
What are the key properties of (3R,4S)-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol?
(3R,4S)-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol has a molecular weight of 359.40 g/mol, XLogP of 2.31, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol is sourced from PubChem (CID 10021362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).