(Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-6-ethoxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohex-4-enoic acid

C21H38O7Si — CID 11144480

IUPAC(Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-6-ethoxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohex-4-enoic acid
SMILESCCOC(=O)/C(C)=C(\C(=O)OC(C)(C)C)[C@@H](CC(=O)O)O[Si](CC)(CC)C(C)C
InChIInChI=1S/C21H38O7Si/c1-10-26-19(24)15(6)18(20(25)27-21(7,8)9)16(13-17(22)23)28-29(11-2,12-3)14(4)5/h14,16H,10-13H2,1-9H3,(H,22,23)/b18-15-/t16-/m1/s1
InChIKeyUBOJXTGASHPTTF-BJYOTHFNSA-N
MW430.61 g/mol
LogP4.46
Rot. Bonds11

About (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-6-ethoxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohex-4-enoic acid

(Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-6-ethoxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohex-4-enoic acid (PubChem CID 11144480) has the molecular formula C21H38O7Si and a molecular weight of 430.61 g/mol. Its IUPAC name is (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-6-ethoxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohex-4-enoic acid.

Molecular Properties

Compound Name(Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-6-ethoxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohex-4-enoic acid
PubChem CID11144480
Molecular FormulaC21H38O7Si
Molecular Weight430.61 g/mol
Exact Mass430.24
IUPAC Name(Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-6-ethoxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohex-4-enoic acid
SMILESCCOC(=O)/C(C)=C(\C(=O)OC(C)(C)C)[C@@H](CC(=O)O)O[Si](CC)(CC)C(C)C
InChIInChI=1S/C21H38O7Si/c1-10-26-19(24)15(6)18(20(25)27-21(7,8)9)16(13-17(22)23)28-29(11-2,12-3)14(4)5/h14,16H,10-13H2,1-9H3,(H,22,23)/b18-15-/t16-/m1/s1
InChIKeyUBOJXTGASHPTTF-BJYOTHFNSA-N
XLogP4.46
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.61
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-6-ethoxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohex-4-enoic acid 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

(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid
CID 11012477
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
CID 134841406
4-O-tert-butyl 1-O-ethyl (Z)-3-[(1R)-1-[diethyl(propan-2-yl)silyl]oxy-3-hydroxypropyl]-2-methylbut-2-enedioate
CID 11112508
2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-3-methyl-4-oxobutan-2-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate
CID 11124119
1-O-ethyl 5-O-methyl (2E)-2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-ylidene]pentanedioate
CID 11198743
3-[Tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid
CID 85366303
(Z,3R)-6-methoxy-4-methoxycarbonyl-5-methyl-6-oxo-3-triethylsilyloxyhex-4-enoic acid
CID 101482823
diethyl (Z)-2-[(1R)-1,3-bis(triethylsilyloxy)propyl]-3-methylbut-2-enedioate
CID 101683913
diethyl (Z)-2-[(1R)-3-hydroxy-1-triethylsilyloxypropyl]-3-methylbut-2-enedioate
CID 101683914
methyl (3R)-3-[dimethyl(propan-2-yl)silyl]oxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
CID 101683917
2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3S)-3-methyl-4-oxobutan-2-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate
CID 135721793

Frequently Asked Questions

What is the IUPAC name of (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-6-ethoxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohex-4-enoic acid?
The IUPAC name of (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-6-ethoxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohex-4-enoic acid (CID 11144480) is (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-6-ethoxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohex-4-enoic acid.
What is the SMILES notation for (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-6-ethoxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohex-4-enoic acid?
The canonical SMILES for (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-6-ethoxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohex-4-enoic acid is CCOC(=O)/C(C)=C(\C(=O)OC(C)(C)C)[C@@H](CC(=O)O)O[Si](CC)(CC)C(C)C.
What is the InChIKey of (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-6-ethoxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohex-4-enoic acid?
The InChIKey is UBOJXTGASHPTTF-BJYOTHFNSA-N. The full InChI is InChI=1S/C21H38O7Si/c1-10-26-19(24)15(6)18(20(25)27-21(7,8)9)16(13-17(22)23)28-29(11-2,12-3)14(4)5/h14,16H,10-13H2,1-9H3,(H,22,23)/b18-15-/t16-/m1/s1.
What are the key properties of (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-6-ethoxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohex-4-enoic acid?
(Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-6-ethoxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohex-4-enoic acid has a molecular weight of 430.61 g/mol, XLogP of 4.46, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-6-ethoxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohex-4-enoic acid is sourced from PubChem (CID 11144480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).