3-cyclohexyl-3-[[(3R,6R)-6-(1-cyclohexyl-2-isocyanoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propanenitrile

C24H36N2O4 — CID 162118134

IUPAC3-cyclohexyl-3-[[(3R,6R)-6-(1-cyclohexyl-2-isocyanoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propanenitrile
SMILES[C-]#[N+]CC(O[C@@H]1COC2C1OC[C@H]2OC(CC#N)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C24H36N2O4/c1-26-14-20(18-10-6-3-7-11-18)30-22-16-28-23-21(15-27-24(22)23)29-19(12-13-25)17-8-4-2-5-9-17/h17-24H,2-12,14-16H2/t19?,20?,21-,22-,23?,24?/m1/s1
InChIKeyZHAUISDOSNEPES-WCJAIXNRSA-N
MW416.56 g/mol
LogP4.29
Rot. Bonds8

About 3-cyclohexyl-3-[[(3R,6R)-6-(1-cyclohexyl-2-isocyanoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propanenitrile

3-cyclohexyl-3-[[(3R,6R)-6-(1-cyclohexyl-2-isocyanoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propanenitrile (PubChem CID 162118134) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is 3-cyclohexyl-3-[[(3R,6R)-6-(1-cyclohexyl-2-isocyanoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propanenitrile.

Molecular Properties

Compound Name3-cyclohexyl-3-[[(3R,6R)-6-(1-cyclohexyl-2-isocyanoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propanenitrile
PubChem CID162118134
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Name3-cyclohexyl-3-[[(3R,6R)-6-(1-cyclohexyl-2-isocyanoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propanenitrile
SMILES[C-]#[N+]CC(O[C@@H]1COC2C1OC[C@H]2OC(CC#N)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C24H36N2O4/c1-26-14-20(18-10-6-3-7-11-18)30-22-16-28-23-21(15-27-24(22)23)29-19(12-13-25)17-8-4-2-5-9-17/h17-24H,2-12,14-16H2/t19?,20?,21-,22-,23?,24?/m1/s1
InChIKeyZHAUISDOSNEPES-WCJAIXNRSA-N
XLogP4.29
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3-[[(3R,6R)-6-(1-cyclohexyl-2-isocyanoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propanenitrile?
The IUPAC name of 3-cyclohexyl-3-[[(3R,6R)-6-(1-cyclohexyl-2-isocyanoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propanenitrile (CID 162118134) is 3-cyclohexyl-3-[[(3R,6R)-6-(1-cyclohexyl-2-isocyanoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propanenitrile.
What is the SMILES notation for 3-cyclohexyl-3-[[(3R,6R)-6-(1-cyclohexyl-2-isocyanoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propanenitrile?
The canonical SMILES for 3-cyclohexyl-3-[[(3R,6R)-6-(1-cyclohexyl-2-isocyanoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propanenitrile is [C-]#[N+]CC(O[C@@H]1COC2C1OC[C@H]2OC(CC#N)C1CCCCC1)C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-3-[[(3R,6R)-6-(1-cyclohexyl-2-isocyanoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propanenitrile?
The InChIKey is ZHAUISDOSNEPES-WCJAIXNRSA-N. The full InChI is InChI=1S/C24H36N2O4/c1-26-14-20(18-10-6-3-7-11-18)30-22-16-28-23-21(15-27-24(22)23)29-19(12-13-25)17-8-4-2-5-9-17/h17-24H,2-12,14-16H2/t19?,20?,21-,22-,23?,24?/m1/s1.
What are the key properties of 3-cyclohexyl-3-[[(3R,6R)-6-(1-cyclohexyl-2-isocyanoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propanenitrile?
3-cyclohexyl-3-[[(3R,6R)-6-(1-cyclohexyl-2-isocyanoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propanenitrile has a molecular weight of 416.56 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3-[[(3R,6R)-6-(1-cyclohexyl-2-isocyanoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propanenitrile is sourced from PubChem (CID 162118134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).