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

C27H39N2O7+ — CID 7567051

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

[(3S,4R)-5-hydroxy-2,2-dimethyl-4-morpholin-4-ium-4-yl-6-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-3,4-dihydrochromen-3-yl] 3-methylbutanoate (PubChem CID 7567051) has the molecular formula C27H39N2O7+ and a molecular weight of 503.62 g/mol. Its IUPAC name is [(3S,4R)-5-hydroxy-2,2-dimethyl-4-morpholin-4-ium-4-yl-6-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-3,4-dihydrochromen-3-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(3S,4R)-5-hydroxy-2,2-dimethyl-4-morpholin-4-ium-4-yl-6-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-3,4-dihydrochromen-3-yl] 3-methylbutanoate
• PubChem CID: 7567051
• Molecular Formula: C27H39N2O7+
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.28
• IUPAC Name: [(3S,4R)-5-hydroxy-2,2-dimethyl-4-morpholin-4-ium-4-yl-6-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-3,4-dihydrochromen-3-yl] 3-methylbutanoate
• SMILES: CC(C)CC(=O)O[C@H]1[C@H]([NH+]2CCOCC2)c2c(ccc(/C=C/C(=O)N3CCOCC3)c2O)OC1(C)C
• InChI: InChI=1S/C27H38N2O7/c1-18(2)17-22(31)35-26-24(29-11-15-34-16-12-29)23-20(36-27(26,3)4)7-5-19(25(23)32)6-8-21(30)28-9-13-33-14-10-28/h5-8,18,24,26,32H,9-17H2,1-4H3/p+1/b8-6+/t24-,26+/m1/s1
• InChIKey: HABFVMRKJUPSNL-BFZYNENNSA-O
• XLogP: 1.35
• TPSA: 98.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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,4R)-5-hydroxy-2,2-dimethyl-4-morpholin-4-ium-4-yl-6-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-3,4-dihydrochromen-3-yl] 3-methylbutanoate?

The IUPAC name of [(3S,4R)-5-hydroxy-2,2-dimethyl-4-morpholin-4-ium-4-yl-6-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-3,4-dihydrochromen-3-yl] 3-methylbutanoate (CID 7567051) is [(3S,4R)-5-hydroxy-2,2-dimethyl-4-morpholin-4-ium-4-yl-6-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-3,4-dihydrochromen-3-yl] 3-methylbutanoate.

What is the SMILES notation for [(3S,4R)-5-hydroxy-2,2-dimethyl-4-morpholin-4-ium-4-yl-6-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-3,4-dihydrochromen-3-yl] 3-methylbutanoate?

The canonical SMILES for [(3S,4R)-5-hydroxy-2,2-dimethyl-4-morpholin-4-ium-4-yl-6-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-3,4-dihydrochromen-3-yl] 3-methylbutanoate is CC(C)CC(=O)O[C@H]1[C@H]([NH+]2CCOCC2)c2c(ccc(/C=C/C(=O)N3CCOCC3)c2O)OC1(C)C.

What is the InChIKey of [(3S,4R)-5-hydroxy-2,2-dimethyl-4-morpholin-4-ium-4-yl-6-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-3,4-dihydrochromen-3-yl] 3-methylbutanoate?

The InChIKey is HABFVMRKJUPSNL-BFZYNENNSA-O. The full InChI is InChI=1S/C27H38N2O7/c1-18(2)17-22(31)35-26-24(29-11-15-34-16-12-29)23-20(36-27(26,3)4)7-5-19(25(23)32)6-8-21(30)28-9-13-33-14-10-28/h5-8,18,24,26,32H,9-17H2,1-4H3/p+1/b8-6+/t24-,26+/m1/s1.

What are the key properties of [(3S,4R)-5-hydroxy-2,2-dimethyl-4-morpholin-4-ium-4-yl-6-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-3,4-dihydrochromen-3-yl] 3-methylbutanoate?

[(3S,4R)-5-hydroxy-2,2-dimethyl-4-morpholin-4-ium-4-yl-6-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-3,4-dihydrochromen-3-yl] 3-methylbutanoate has a molecular weight of 503.62 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-5-hydroxy-2,2-dimethyl-4-morpholin-4-ium-4-yl-6-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-3,4-dihydrochromen-3-yl] 3-methylbutanoate is sourced from PubChem (CID 7567051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).