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

C16H20NO3W- — CID 59659173

IUPAC[(2Z)-1-[4-[[(1S,3R)-3-hydroxycyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten
SMILES[H]/[C-]=C/C=C\C(=[W])c1nc(CO[C@H]2CCC[C@@H](O)C2)c(C)o1
InChIInChI=1S/C16H20NO3.W/c1-3-4-5-9-16-17-15(12(2)20-16)11-19-14-8-6-7-13(18)10-14;/h1,3-5,13-14,18H,6-8,10-11H2,2H3;/q-1;/b5-4-;/t13-,14+;/m1./s1
InChIKeyFEGOKLITDOLHSX-CRSKMPTCSA-N
MW458.18 g/mol
LogP2.42
Rot. Bonds6

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

[(2Z)-1-[4-[[(1S,3R)-3-hydroxycyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten (PubChem CID 59659173) has the molecular formula C16H20NO3W- and a molecular weight of 458.18 g/mol. Its IUPAC name is [(2Z)-1-[4-[[(1S,3R)-3-hydroxycyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten.

Molecular Properties

Compound Name[(2Z)-1-[4-[[(1S,3R)-3-hydroxycyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten
PubChem CID59659173
Molecular FormulaC16H20NO3W-
Molecular Weight458.18 g/mol
Exact Mass458.10
IUPAC Name[(2Z)-1-[4-[[(1S,3R)-3-hydroxycyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten
SMILES[H]/[C-]=C/C=C\C(=[W])c1nc(CO[C@H]2CCC[C@@H](O)C2)c(C)o1
InChIInChI=1S/C16H20NO3.W/c1-3-4-5-9-16-17-15(12(2)20-16)11-19-14-8-6-7-13(18)10-14;/h1,3-5,13-14,18H,6-8,10-11H2,2H3;/q-1;/b5-4-;/t13-,14+;/m1./s1
InChIKeyFEGOKLITDOLHSX-CRSKMPTCSA-N
XLogP2.42
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.18
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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-hydroxycyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten?
The IUPAC name of [(2Z)-1-[4-[[(1S,3R)-3-hydroxycyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten (CID 59659173) is [(2Z)-1-[4-[[(1S,3R)-3-hydroxycyclohexyl]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-hydroxycyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten?
The canonical SMILES for [(2Z)-1-[4-[[(1S,3R)-3-hydroxycyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten is [H]/[C-]=C/C=C\C(=[W])c1nc(CO[C@H]2CCC[C@@H](O)C2)c(C)o1.
What is the InChIKey of [(2Z)-1-[4-[[(1S,3R)-3-hydroxycyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten?
The InChIKey is FEGOKLITDOLHSX-CRSKMPTCSA-N. The full InChI is InChI=1S/C16H20NO3.W/c1-3-4-5-9-16-17-15(12(2)20-16)11-19-14-8-6-7-13(18)10-14;/h1,3-5,13-14,18H,6-8,10-11H2,2H3;/q-1;/b5-4-;/t13-,14+;/m1./s1.
What are the key properties of [(2Z)-1-[4-[[(1S,3R)-3-hydroxycyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten?
[(2Z)-1-[4-[[(1S,3R)-3-hydroxycyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten has a molecular weight of 458.18 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-1-[4-[[(1S,3R)-3-hydroxycyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten is sourced from PubChem (CID 59659173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).