[(3S,4R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-ium-1-yl-3,4-dihydrochromen-3-yl] 3-methylbutanoate

C29H43N2O5+ — CID 7073238

IUPAC[(3S,4R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-ium-1-yl-3,4-dihydrochromen-3-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@H]1[C@H]([NH+]2CCCCC2)c2c(ccc(/C=C/C(=O)N3CCCCC3)c2O)OC1(C)C
InChIInChI=1S/C29H42N2O5/c1-20(2)19-24(33)35-28-26(31-17-9-6-10-18-31)25-22(36-29(28,3)4)13-11-21(27(25)34)12-14-23(32)30-15-7-5-8-16-30/h11-14,20,26,28,34H,5-10,15-19H2,1-4H3/p+1/b14-12+/t26-,28+/m1/s1
InChIKeyIVCDQEWYXBNGOX-YGQLNEIFSA-O
MW499.67 g/mol
LogP3.66
Rot. Bonds6

About [(3S,4R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-ium-1-yl-3,4-dihydrochromen-3-yl] 3-methylbutanoate

[(3S,4R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-ium-1-yl-3,4-dihydrochromen-3-yl] 3-methylbutanoate (PubChem CID 7073238) has the molecular formula C29H43N2O5+ and a molecular weight of 499.67 g/mol. Its IUPAC name is [(3S,4R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-ium-1-yl-3,4-dihydrochromen-3-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(3S,4R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-ium-1-yl-3,4-dihydrochromen-3-yl] 3-methylbutanoate
PubChem CID7073238
Molecular FormulaC29H43N2O5+
Molecular Weight499.67 g/mol
Exact Mass499.32
IUPAC Name[(3S,4R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-ium-1-yl-3,4-dihydrochromen-3-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@H]1[C@H]([NH+]2CCCCC2)c2c(ccc(/C=C/C(=O)N3CCCCC3)c2O)OC1(C)C
InChIInChI=1S/C29H42N2O5/c1-20(2)19-24(33)35-28-26(31-17-9-6-10-18-31)25-22(36-29(28,3)4)13-11-21(27(25)34)12-14-23(32)30-15-7-5-8-16-30/h11-14,20,26,28,34H,5-10,15-19H2,1-4H3/p+1/b14-12+/t26-,28+/m1/s1
InChIKeyIVCDQEWYXBNGOX-YGQLNEIFSA-O
XLogP3.66
TPSA80.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.67
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-ium-1-yl-3,4-dihydrochromen-3-yl] 3-methylbutanoate?
The IUPAC name of [(3S,4R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-ium-1-yl-3,4-dihydrochromen-3-yl] 3-methylbutanoate (CID 7073238) is [(3S,4R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-ium-1-yl-3,4-dihydrochromen-3-yl] 3-methylbutanoate.
What is the SMILES notation for [(3S,4R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-ium-1-yl-3,4-dihydrochromen-3-yl] 3-methylbutanoate?
The canonical SMILES for [(3S,4R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-ium-1-yl-3,4-dihydrochromen-3-yl] 3-methylbutanoate is CC(C)CC(=O)O[C@H]1[C@H]([NH+]2CCCCC2)c2c(ccc(/C=C/C(=O)N3CCCCC3)c2O)OC1(C)C.
What is the InChIKey of [(3S,4R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-ium-1-yl-3,4-dihydrochromen-3-yl] 3-methylbutanoate?
The InChIKey is IVCDQEWYXBNGOX-YGQLNEIFSA-O. The full InChI is InChI=1S/C29H42N2O5/c1-20(2)19-24(33)35-28-26(31-17-9-6-10-18-31)25-22(36-29(28,3)4)13-11-21(27(25)34)12-14-23(32)30-15-7-5-8-16-30/h11-14,20,26,28,34H,5-10,15-19H2,1-4H3/p+1/b14-12+/t26-,28+/m1/s1.
What are the key properties of [(3S,4R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-ium-1-yl-3,4-dihydrochromen-3-yl] 3-methylbutanoate?
[(3S,4R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-ium-1-yl-3,4-dihydrochromen-3-yl] 3-methylbutanoate has a molecular weight of 499.67 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-ium-1-yl-3,4-dihydrochromen-3-yl] 3-methylbutanoate is sourced from PubChem (CID 7073238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).