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

C20H23NO4 — CID 10735988

IUPAC(3S,4R)-3-(4-hydroxy-4-phenylpiperidin-1-yl)-3,4-dihydro-2H-chromene-4,7-diol
SMILESOc1ccc2c(c1)OC[C@H](N1CCC(O)(c3ccccc3)CC1)[C@@H]2O
InChIInChI=1S/C20H23NO4/c22-15-6-7-16-18(12-15)25-13-17(19(16)23)21-10-8-20(24,9-11-21)14-4-2-1-3-5-14/h1-7,12,17,19,22-24H,8-11,13H2/t17-,19+/m0/s1
InChIKeyCUYIBIIXRWZLMQ-PKOBYXMFSA-N
MW341.41 g/mol
LogP2.17
Rot. Bonds2

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

(3S,4R)-3-(4-hydroxy-4-phenylpiperidin-1-yl)-3,4-dihydro-2H-chromene-4,7-diol (PubChem CID 10735988) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (3S,4R)-3-(4-hydroxy-4-phenylpiperidin-1-yl)-3,4-dihydro-2H-chromene-4,7-diol.

Molecular Properties

Compound Name(3S,4R)-3-(4-hydroxy-4-phenylpiperidin-1-yl)-3,4-dihydro-2H-chromene-4,7-diol
PubChem CID10735988
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(3S,4R)-3-(4-hydroxy-4-phenylpiperidin-1-yl)-3,4-dihydro-2H-chromene-4,7-diol
SMILESOc1ccc2c(c1)OC[C@H](N1CCC(O)(c3ccccc3)CC1)[C@@H]2O
InChIInChI=1S/C20H23NO4/c22-15-6-7-16-18(12-15)25-13-17(19(16)23)21-10-8-20(24,9-11-21)14-4-2-1-3-5-14/h1-7,12,17,19,22-24H,8-11,13H2/t17-,19+/m0/s1
InChIKeyCUYIBIIXRWZLMQ-PKOBYXMFSA-N
XLogP2.17
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(4-hydroxy-4-phenylpiperidin-1-yl)-3,4-dihydro-2H-chromene-4,7-diol?
The IUPAC name of (3S,4R)-3-(4-hydroxy-4-phenylpiperidin-1-yl)-3,4-dihydro-2H-chromene-4,7-diol (CID 10735988) is (3S,4R)-3-(4-hydroxy-4-phenylpiperidin-1-yl)-3,4-dihydro-2H-chromene-4,7-diol.
What is the SMILES notation for (3S,4R)-3-(4-hydroxy-4-phenylpiperidin-1-yl)-3,4-dihydro-2H-chromene-4,7-diol?
The canonical SMILES for (3S,4R)-3-(4-hydroxy-4-phenylpiperidin-1-yl)-3,4-dihydro-2H-chromene-4,7-diol is Oc1ccc2c(c1)OC[C@H](N1CCC(O)(c3ccccc3)CC1)[C@@H]2O.
What is the InChIKey of (3S,4R)-3-(4-hydroxy-4-phenylpiperidin-1-yl)-3,4-dihydro-2H-chromene-4,7-diol?
The InChIKey is CUYIBIIXRWZLMQ-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H23NO4/c22-15-6-7-16-18(12-15)25-13-17(19(16)23)21-10-8-20(24,9-11-21)14-4-2-1-3-5-14/h1-7,12,17,19,22-24H,8-11,13H2/t17-,19+/m0/s1.
What are the key properties of (3S,4R)-3-(4-hydroxy-4-phenylpiperidin-1-yl)-3,4-dihydro-2H-chromene-4,7-diol?
(3S,4R)-3-(4-hydroxy-4-phenylpiperidin-1-yl)-3,4-dihydro-2H-chromene-4,7-diol has a molecular weight of 341.41 g/mol, XLogP of 2.17, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(4-hydroxy-4-phenylpiperidin-1-yl)-3,4-dihydro-2H-chromene-4,7-diol is sourced from PubChem (CID 10735988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).