[(2Z)-1-[4-[[(1S,3R)-3-(2-ethoxycarbonylprop-2-enoxy)cyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten

C22H29NO5W — CID 59659255

IUPAC[(2Z)-1-[4-[[(1S,3R)-3-(2-ethoxycarbonylprop-2-enoxy)cyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten
SMILESC=C/C=C\C(=[W])c1nc(CO[C@H]2CCC[C@@H](OCC(=C)C(=O)OCC)C2)c(C)o1
InChIInChI=1S/C22H29NO5.W/c1-5-7-8-12-21-23-20(17(4)28-21)15-27-19-11-9-10-18(13-19)26-14-16(3)22(24)25-6-2;/h5,7-8,18-19H,1,3,6,9-11,13-15H2,2,4H3;/b8-7-;/t18-,19+;/m1./s1
InChIKeyMESHBBKLNYNGOJ-QMLPIMFESA-N
MW571.32 g/mol
LogP3.76
Rot. Bonds11

About [(2Z)-1-[4-[[(1S,3R)-3-(2-ethoxycarbonylprop-2-enoxy)cyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten

[(2Z)-1-[4-[[(1S,3R)-3-(2-ethoxycarbonylprop-2-enoxy)cyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten (PubChem CID 59659255) has the molecular formula C22H29NO5W and a molecular weight of 571.32 g/mol. Its IUPAC name is [(2Z)-1-[4-[[(1S,3R)-3-(2-ethoxycarbonylprop-2-enoxy)cyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten.

Molecular Properties

Compound Name[(2Z)-1-[4-[[(1S,3R)-3-(2-ethoxycarbonylprop-2-enoxy)cyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten
PubChem CID59659255
Molecular FormulaC22H29NO5W
Molecular Weight571.32 g/mol
Exact Mass571.16
IUPAC Name[(2Z)-1-[4-[[(1S,3R)-3-(2-ethoxycarbonylprop-2-enoxy)cyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten
SMILESC=C/C=C\C(=[W])c1nc(CO[C@H]2CCC[C@@H](OCC(=C)C(=O)OCC)C2)c(C)o1
InChIInChI=1S/C22H29NO5.W/c1-5-7-8-12-21-23-20(17(4)28-21)15-27-19-11-9-10-18(13-19)26-14-16(3)22(24)25-6-2;/h5,7-8,18-19H,1,3,6,9-11,13-15H2,2,4H3;/b8-7-;/t18-,19+;/m1./s1
InChIKeyMESHBBKLNYNGOJ-QMLPIMFESA-N
XLogP3.76
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.32
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2Z)-1-[4-[[(1S,3R)-3-(2-ethoxycarbonylprop-2-enoxy)cyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten?
The IUPAC name of [(2Z)-1-[4-[[(1S,3R)-3-(2-ethoxycarbonylprop-2-enoxy)cyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten (CID 59659255) is [(2Z)-1-[4-[[(1S,3R)-3-(2-ethoxycarbonylprop-2-enoxy)cyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten.
What is the SMILES notation for [(2Z)-1-[4-[[(1S,3R)-3-(2-ethoxycarbonylprop-2-enoxy)cyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten?
The canonical SMILES for [(2Z)-1-[4-[[(1S,3R)-3-(2-ethoxycarbonylprop-2-enoxy)cyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten is C=C/C=C\C(=[W])c1nc(CO[C@H]2CCC[C@@H](OCC(=C)C(=O)OCC)C2)c(C)o1.
What is the InChIKey of [(2Z)-1-[4-[[(1S,3R)-3-(2-ethoxycarbonylprop-2-enoxy)cyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten?
The InChIKey is MESHBBKLNYNGOJ-QMLPIMFESA-N. The full InChI is InChI=1S/C22H29NO5.W/c1-5-7-8-12-21-23-20(17(4)28-21)15-27-19-11-9-10-18(13-19)26-14-16(3)22(24)25-6-2;/h5,7-8,18-19H,1,3,6,9-11,13-15H2,2,4H3;/b8-7-;/t18-,19+;/m1./s1.
What are the key properties of [(2Z)-1-[4-[[(1S,3R)-3-(2-ethoxycarbonylprop-2-enoxy)cyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten?
[(2Z)-1-[4-[[(1S,3R)-3-(2-ethoxycarbonylprop-2-enoxy)cyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten has a molecular weight of 571.32 g/mol, XLogP of 3.76, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-1-[4-[[(1S,3R)-3-(2-ethoxycarbonylprop-2-enoxy)cyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten is sourced from PubChem (CID 59659255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).