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

C29H42N2O5 — CID 92846744

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

[(3S,4S)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-yl-3,4-dihydrochromen-3-yl] (2S)-2-methylbutanoate (PubChem CID 92846744) has the molecular formula C29H42N2O5 and a molecular weight of 498.66 g/mol. Its IUPAC name is [(3S,4S)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-yl-3,4-dihydrochromen-3-yl] (2S)-2-methylbutanoate.

Molecular Properties

• Compound Name: [(3S,4S)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-yl-3,4-dihydrochromen-3-yl] (2S)-2-methylbutanoate
• PubChem CID: 92846744
• Molecular Formula: C29H42N2O5
• Molecular Weight: 498.66 g/mol
• Exact Mass: 498.31
• IUPAC Name: [(3S,4S)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-yl-3,4-dihydrochromen-3-yl] (2S)-2-methylbutanoate
• SMILES: CC[C@H](C)C(=O)O[C@H]1[C@@H](N2CCCCC2)c2c(ccc(/C=C/C(=O)N3CCCCC3)c2O)OC1(C)C
• InChI: InChI=1S/C29H42N2O5/c1-5-20(2)28(34)35-27-25(31-18-10-7-11-19-31)24-22(36-29(27,3)4)14-12-21(26(24)33)13-15-23(32)30-16-8-6-9-17-30/h12-15,20,25,27,33H,5-11,16-19H2,1-4H3/b15-13+/t20-,25-,27-/m0/s1
• InChIKey: DTYTUVZVFGDVES-FOMKZASJSA-N
• XLogP: 5.07
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.66
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-yl-3,4-dihydrochromen-3-yl] (2S)-2-methylbutanoate?

The IUPAC name of [(3S,4S)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-yl-3,4-dihydrochromen-3-yl] (2S)-2-methylbutanoate (CID 92846744) is [(3S,4S)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-yl-3,4-dihydrochromen-3-yl] (2S)-2-methylbutanoate.

What is the SMILES notation for [(3S,4S)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-yl-3,4-dihydrochromen-3-yl] (2S)-2-methylbutanoate?

The canonical SMILES for [(3S,4S)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-yl-3,4-dihydrochromen-3-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@H]1[C@@H](N2CCCCC2)c2c(ccc(/C=C/C(=O)N3CCCCC3)c2O)OC1(C)C.

What is the InChIKey of [(3S,4S)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-yl-3,4-dihydrochromen-3-yl] (2S)-2-methylbutanoate?

The InChIKey is DTYTUVZVFGDVES-FOMKZASJSA-N. The full InChI is InChI=1S/C29H42N2O5/c1-5-20(2)28(34)35-27-25(31-18-10-7-11-19-31)24-22(36-29(27,3)4)14-12-21(26(24)33)13-15-23(32)30-16-8-6-9-17-30/h12-15,20,25,27,33H,5-11,16-19H2,1-4H3/b15-13+/t20-,25-,27-/m0/s1.

What are the key properties of [(3S,4S)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-yl-3,4-dihydrochromen-3-yl] (2S)-2-methylbutanoate?

[(3S,4S)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-yl-3,4-dihydrochromen-3-yl] (2S)-2-methylbutanoate has a molecular weight of 498.66 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-yl-3,4-dihydrochromen-3-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 92846744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).