(3R,4S)-3-[4-hydroxy-4-(2-phenylethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol

C22H27NO4 — CID 10809120

IUPAC(3R,4S)-3-[4-hydroxy-4-(2-phenylethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol
SMILESOc1ccc2c(c1)OC[C@@H](N1CCC(O)(CCc3ccccc3)CC1)[C@H]2O
InChIInChI=1S/C22H27NO4/c24-17-6-7-18-20(14-17)27-15-19(21(18)25)23-12-10-22(26,11-13-23)9-8-16-4-2-1-3-5-16/h1-7,14,19,21,24-26H,8-13,15H2/t19-,21+/m1/s1
InChIKeyPPHXECRMOFFCMH-CTNGQTDRSA-N
MW369.46 g/mol
LogP2.65
Rot. Bonds4

About (3R,4S)-3-[4-hydroxy-4-(2-phenylethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol

(3R,4S)-3-[4-hydroxy-4-(2-phenylethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol (PubChem CID 10809120) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is (3R,4S)-3-[4-hydroxy-4-(2-phenylethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol.

Molecular Properties

Compound Name(3R,4S)-3-[4-hydroxy-4-(2-phenylethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol
PubChem CID10809120
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name(3R,4S)-3-[4-hydroxy-4-(2-phenylethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol
SMILESOc1ccc2c(c1)OC[C@@H](N1CCC(O)(CCc3ccccc3)CC1)[C@H]2O
InChIInChI=1S/C22H27NO4/c24-17-6-7-18-20(14-17)27-15-19(21(18)25)23-12-10-22(26,11-13-23)9-8-16-4-2-1-3-5-16/h1-7,14,19,21,24-26H,8-13,15H2/t19-,21+/m1/s1
InChIKeyPPHXECRMOFFCMH-CTNGQTDRSA-N
XLogP2.65
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.65
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-hydroxy-4-(2-phenylethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol?
The IUPAC name of (3R,4S)-3-[4-hydroxy-4-(2-phenylethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol (CID 10809120) is (3R,4S)-3-[4-hydroxy-4-(2-phenylethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol.
What is the SMILES notation for (3R,4S)-3-[4-hydroxy-4-(2-phenylethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol?
The canonical SMILES for (3R,4S)-3-[4-hydroxy-4-(2-phenylethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol is Oc1ccc2c(c1)OC[C@@H](N1CCC(O)(CCc3ccccc3)CC1)[C@H]2O.
What is the InChIKey of (3R,4S)-3-[4-hydroxy-4-(2-phenylethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol?
The InChIKey is PPHXECRMOFFCMH-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H27NO4/c24-17-6-7-18-20(14-17)27-15-19(21(18)25)23-12-10-22(26,11-13-23)9-8-16-4-2-1-3-5-16/h1-7,14,19,21,24-26H,8-13,15H2/t19-,21+/m1/s1.
What are the key properties of (3R,4S)-3-[4-hydroxy-4-(2-phenylethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol?
(3R,4S)-3-[4-hydroxy-4-(2-phenylethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol has a molecular weight of 369.46 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[4-hydroxy-4-(2-phenylethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol is sourced from PubChem (CID 10809120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).