[1,1,2,2-tetradeuterio-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethyl] (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate

C23H31NO7 — CID 25232953

IUPAC[1,1,2,2-tetradeuterio-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethyl] (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
SMILES[2H]C([2H])(OC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C([2H])([2H])N1C([2H])([2H])C([2H])([2H])OC([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+/i8D2,9D2,10D2,11D2,12D2,13D2
InChIKeyRTGDFNSFWBGLEC-FZUAZMHJSA-N
MW445.57 g/mol
LogP2.52
Rot. Bonds9

About [1,1,2,2-tetradeuterio-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethyl] (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate

[1,1,2,2-tetradeuterio-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethyl] (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate (PubChem CID 25232953) has the molecular formula C23H31NO7 and a molecular weight of 445.57 g/mol. Its IUPAC name is [1,1,2,2-tetradeuterio-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethyl] (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate.

Molecular Properties

Compound Name[1,1,2,2-tetradeuterio-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethyl] (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
PubChem CID25232953
Molecular FormulaC23H31NO7
Molecular Weight445.57 g/mol
Exact Mass445.29
IUPAC Name[1,1,2,2-tetradeuterio-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethyl] (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
SMILES[2H]C([2H])(OC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C([2H])([2H])N1C([2H])([2H])C([2H])([2H])OC([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+/i8D2,9D2,10D2,11D2,12D2,13D2
InChIKeyRTGDFNSFWBGLEC-FZUAZMHJSA-N
XLogP2.52
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [1,1,2,2-tetradeuterio-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethyl] (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phosphanyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 162423388
chloro (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 142963071
7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one
CID 58607186
tert-butyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 77493151
3-piperidin-1-ylpropyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 66923630
zinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate)
CID 11411441
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
2-(4-hydroxymorpholin-4-ium-4-yl)ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 163337423
1-aminoprop-2-enyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 67854304
[3-hexadecanoyloxy-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxymethoxy]propyl] hexadecanoate
CID 155653079
2-morpholin-4-ylethyl (E)-6-(7-hydroxy-6-methoxy-4-methyl-1-oxo-3H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 156526482
7-hydroxy-6-[(E)-4-iodo-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 142962688

Frequently Asked Questions

What is the IUPAC name of [1,1,2,2-tetradeuterio-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethyl] (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The IUPAC name of [1,1,2,2-tetradeuterio-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethyl] (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate (CID 25232953) is [1,1,2,2-tetradeuterio-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethyl] (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate.
What is the SMILES notation for [1,1,2,2-tetradeuterio-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethyl] (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The canonical SMILES for [1,1,2,2-tetradeuterio-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethyl] (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate is [2H]C([2H])(OC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C([2H])([2H])N1C([2H])([2H])C([2H])([2H])OC([2H])([2H])C1([2H])[2H].
What is the InChIKey of [1,1,2,2-tetradeuterio-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethyl] (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The InChIKey is RTGDFNSFWBGLEC-FZUAZMHJSA-N. The full InChI is InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+/i8D2,9D2,10D2,11D2,12D2,13D2.
What are the key properties of [1,1,2,2-tetradeuterio-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethyl] (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
[1,1,2,2-tetradeuterio-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethyl] (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate has a molecular weight of 445.57 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,2,2-tetradeuterio-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethyl] (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate is sourced from PubChem (CID 25232953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).