[(3R,4S)-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] acetate

C24H33N2O7+ — CID 6989401

IUPAC[(3R,4S)-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] acetate
SMILESCC(=O)O[C@@H]1[C@@H]([NH+]2CCOCC2)c2c(ccc(/C=C/C(=O)N3CCOCC3)c2O)OC1(C)C
InChIInChI=1S/C24H32N2O7/c1-16(27)32-23-21(26-10-14-31-15-11-26)20-18(33-24(23,2)3)6-4-17(22(20)29)5-7-19(28)25-8-12-30-13-9-25/h4-7,21,23,29H,8-15H2,1-3H3/p+1/b7-5+/t21-,23+/m0/s1
InChIKeyHGDOEHXCRQGKOA-ZSTNYQKQSA-O
MW461.54 g/mol
LogP0.32
Rot. Bonds4

About [(3R,4S)-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] acetate

[(3R,4S)-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] acetate (PubChem CID 6989401) has the molecular formula C24H33N2O7+ and a molecular weight of 461.54 g/mol. Its IUPAC name is [(3R,4S)-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] acetate.

Molecular Properties

Compound Name[(3R,4S)-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] acetate
PubChem CID6989401
Molecular FormulaC24H33N2O7+
Molecular Weight461.54 g/mol
Exact Mass461.23
IUPAC Name[(3R,4S)-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] acetate
SMILESCC(=O)O[C@@H]1[C@@H]([NH+]2CCOCC2)c2c(ccc(/C=C/C(=O)N3CCOCC3)c2O)OC1(C)C
InChIInChI=1S/C24H32N2O7/c1-16(27)32-23-21(26-10-14-31-15-11-26)20-18(33-24(23,2)3)6-4-17(22(20)29)5-7-19(28)25-8-12-30-13-9-25/h4-7,21,23,29H,8-15H2,1-3H3/p+1/b7-5+/t21-,23+/m0/s1
InChIKeyHGDOEHXCRQGKOA-ZSTNYQKQSA-O
XLogP0.32
TPSA98.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,4S)-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] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-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] acetate?
The IUPAC name of [(3R,4S)-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] acetate (CID 6989401) is [(3R,4S)-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] acetate.
What is the SMILES notation for [(3R,4S)-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] acetate?
The canonical SMILES for [(3R,4S)-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] acetate is 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 [(3R,4S)-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] acetate?
The InChIKey is HGDOEHXCRQGKOA-ZSTNYQKQSA-O. The full InChI is InChI=1S/C24H32N2O7/c1-16(27)32-23-21(26-10-14-31-15-11-26)20-18(33-24(23,2)3)6-4-17(22(20)29)5-7-19(28)25-8-12-30-13-9-25/h4-7,21,23,29H,8-15H2,1-3H3/p+1/b7-5+/t21-,23+/m0/s1.
What are the key properties of [(3R,4S)-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] acetate?
[(3R,4S)-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] acetate has a molecular weight of 461.54 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-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] acetate is sourced from PubChem (CID 6989401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).