1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromen-6-yl]ethanone;hydrochloride

C18H26ClNO3 — CID 13223044

IUPAC1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromen-6-yl]ethanone;hydrochloride
SMILESCC(=O)c1ccc2c(c1)[C@@H](N1CCCCC1)[C@H](O)C(C)(C)O2.Cl
InChIInChI=1S/C18H25NO3.ClH/c1-12(20)13-7-8-15-14(11-13)16(17(21)18(2,3)22-15)19-9-5-4-6-10-19;/h7-8,11,16-17,21H,4-6,9-10H2,1-3H3;1H/t16-,17+;/m1./s1
InChIKeyXUOKKNSMURHWLM-PPPUBMIESA-N
MW339.86 g/mol
LogP3.37
Rot. Bonds2

About 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromen-6-yl]ethanone;hydrochloride

1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromen-6-yl]ethanone;hydrochloride (PubChem CID 13223044) has the molecular formula C18H26ClNO3 and a molecular weight of 339.86 g/mol. Its IUPAC name is 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromen-6-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromen-6-yl]ethanone;hydrochloride
PubChem CID13223044
Molecular FormulaC18H26ClNO3
Molecular Weight339.86 g/mol
Exact Mass339.16
IUPAC Name1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromen-6-yl]ethanone;hydrochloride
SMILESCC(=O)c1ccc2c(c1)[C@@H](N1CCCCC1)[C@H](O)C(C)(C)O2.Cl
InChIInChI=1S/C18H25NO3.ClH/c1-12(20)13-7-8-15-14(11-13)16(17(21)18(2,3)22-15)19-9-5-4-6-10-19;/h7-8,11,16-17,21H,4-6,9-10H2,1-3H3;1H/t16-,17+;/m1./s1
InChIKeyXUOKKNSMURHWLM-PPPUBMIESA-N
XLogP3.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.86
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromen-6-yl]ethanone;hydrochloride?
The IUPAC name of 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromen-6-yl]ethanone;hydrochloride (CID 13223044) is 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromen-6-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromen-6-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromen-6-yl]ethanone;hydrochloride is CC(=O)c1ccc2c(c1)[C@@H](N1CCCCC1)[C@H](O)C(C)(C)O2.Cl.
What is the InChIKey of 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromen-6-yl]ethanone;hydrochloride?
The InChIKey is XUOKKNSMURHWLM-PPPUBMIESA-N. The full InChI is InChI=1S/C18H25NO3.ClH/c1-12(20)13-7-8-15-14(11-13)16(17(21)18(2,3)22-15)19-9-5-4-6-10-19;/h7-8,11,16-17,21H,4-6,9-10H2,1-3H3;1H/t16-,17+;/m1./s1.
What are the key properties of 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromen-6-yl]ethanone;hydrochloride?
1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromen-6-yl]ethanone;hydrochloride has a molecular weight of 339.86 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromen-6-yl]ethanone;hydrochloride is sourced from PubChem (CID 13223044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).