3-[(1R,3R,8R,10S,13S)-spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]-13-yl]propanenitrile

C19H27NO4 — CID 71164105

IUPAC3-[(1R,3R,8R,10S,13S)-spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]-13-yl]propanenitrile
SMILESN#CCC[C@H]1CC[C@@H]2O[C@@H]3C[C@]2(C[C@H]2OC4(CCCCC4)OC32)O1
InChIInChI=1S/C19H27NO4/c20-10-4-5-13-6-7-16-18(22-13)11-14(21-16)17-15(12-18)23-19(24-17)8-2-1-3-9-19/h13-17H,1-9,11-12H2/t13-,14+,15+,16-,17?,18+/m0/s1
InChIKeyZRYCKZWKHUFNPT-HZNOVYTPSA-N
MW333.43 g/mol
LogP3.21
Rot. Bonds2

About 3-[(1R,3R,8R,10S,13S)-spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]-13-yl]propanenitrile

3-[(1R,3R,8R,10S,13S)-spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]-13-yl]propanenitrile (PubChem CID 71164105) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-[(1R,3R,8R,10S,13S)-spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]-13-yl]propanenitrile.

Molecular Properties

Compound Name3-[(1R,3R,8R,10S,13S)-spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]-13-yl]propanenitrile
PubChem CID71164105
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name3-[(1R,3R,8R,10S,13S)-spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]-13-yl]propanenitrile
SMILESN#CCC[C@H]1CC[C@@H]2O[C@@H]3C[C@]2(C[C@H]2OC4(CCCCC4)OC32)O1
InChIInChI=1S/C19H27NO4/c20-10-4-5-13-6-7-16-18(22-13)11-14(21-16)17-15(12-18)23-19(24-17)8-2-1-3-9-19/h13-17H,1-9,11-12H2/t13-,14+,15+,16-,17?,18+/m0/s1
InChIKeyZRYCKZWKHUFNPT-HZNOVYTPSA-N
XLogP3.21
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(1R,3R,8R,10S,13S)-spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]-13-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R,8R,10S,13S)-spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]-13-yl]propanenitrile?
The IUPAC name of 3-[(1R,3R,8R,10S,13S)-spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]-13-yl]propanenitrile (CID 71164105) is 3-[(1R,3R,8R,10S,13S)-spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]-13-yl]propanenitrile.
What is the SMILES notation for 3-[(1R,3R,8R,10S,13S)-spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]-13-yl]propanenitrile?
The canonical SMILES for 3-[(1R,3R,8R,10S,13S)-spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]-13-yl]propanenitrile is N#CCC[C@H]1CC[C@@H]2O[C@@H]3C[C@]2(C[C@H]2OC4(CCCCC4)OC32)O1.
What is the InChIKey of 3-[(1R,3R,8R,10S,13S)-spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]-13-yl]propanenitrile?
The InChIKey is ZRYCKZWKHUFNPT-HZNOVYTPSA-N. The full InChI is InChI=1S/C19H27NO4/c20-10-4-5-13-6-7-16-18(22-13)11-14(21-16)17-15(12-18)23-19(24-17)8-2-1-3-9-19/h13-17H,1-9,11-12H2/t13-,14+,15+,16-,17?,18+/m0/s1.
What are the key properties of 3-[(1R,3R,8R,10S,13S)-spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]-13-yl]propanenitrile?
3-[(1R,3R,8R,10S,13S)-spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]-13-yl]propanenitrile has a molecular weight of 333.43 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R,8R,10S,13S)-spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]-13-yl]propanenitrile is sourced from PubChem (CID 71164105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).