2-[(2S,3R,4R,6S,7S,9S,10R,11R,12R,14R,15S,17R)-9-(cyanomethyl)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-yl]acetonitrile

C20H22N2O — CID 98557858

IUPAC2-[(2S,3R,4R,6S,7S,9S,10R,11R,12R,14R,15S,17R)-9-(cyanomethyl)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-yl]acetonitrile
SMILESN#CC[C@H]1C[C@H]2[C@@H]3C[C@@H](CC#N)[C@H]4[C@@H]5C6C([C@H]2[C@@H]1[C@@H]6[C@H]1O[C@@H]15)[C@@H]34
InChIInChI=1S/C20H22N2O/c21-3-1-7-5-9-10-6-8(2-4-22)12-14(10)15-13(9)11(7)17-16(15)18(12)20-19(17)23-20/h7-20H,1-2,5-6H2/t7-,8+,9-,10-,11+,12+,13+,14-,15?,16?,17-,18+,19+,20+/m0/s1
InChIKeyMRCSKTQHXVZKJE-YFIGGEDTSA-N
MW306.41 g/mol
LogP2.84
Rot. Bonds2

About 2-[(2S,3R,4R,6S,7S,9S,10R,11R,12R,14R,15S,17R)-9-(cyanomethyl)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-yl]acetonitrile

2-[(2S,3R,4R,6S,7S,9S,10R,11R,12R,14R,15S,17R)-9-(cyanomethyl)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-yl]acetonitrile (PubChem CID 98557858) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[(2S,3R,4R,6S,7S,9S,10R,11R,12R,14R,15S,17R)-9-(cyanomethyl)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,3R,4R,6S,7S,9S,10R,11R,12R,14R,15S,17R)-9-(cyanomethyl)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-yl]acetonitrile
PubChem CID98557858
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name2-[(2S,3R,4R,6S,7S,9S,10R,11R,12R,14R,15S,17R)-9-(cyanomethyl)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-yl]acetonitrile
SMILESN#CC[C@H]1C[C@H]2[C@@H]3C[C@@H](CC#N)[C@H]4[C@@H]5C6C([C@H]2[C@@H]1[C@@H]6[C@H]1O[C@@H]15)[C@@H]34
InChIInChI=1S/C20H22N2O/c21-3-1-7-5-9-10-6-8(2-4-22)12-14(10)15-13(9)11(7)17-16(15)18(12)20-19(17)23-20/h7-20H,1-2,5-6H2/t7-,8+,9-,10-,11+,12+,13+,14-,15?,16?,17-,18+,19+,20+/m0/s1
InChIKeyMRCSKTQHXVZKJE-YFIGGEDTSA-N
XLogP2.84
TPSA60.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[(2S,3R,4R,6S,7S,9S,10R,11R,12R,14R,15S,17R)-9-(cyanomethyl)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-yl]acetonitrile with MolForge

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Related Compounds

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CID 98557470
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CID 6976892
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5,12-dioxaheptacyclo[7.6.1.02,8.03,7.04,6.010,15.011,13]hexadecane
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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,6S,7S,9S,10R,11R,12R,14R,15S,17R)-9-(cyanomethyl)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-yl]acetonitrile?
The IUPAC name of 2-[(2S,3R,4R,6S,7S,9S,10R,11R,12R,14R,15S,17R)-9-(cyanomethyl)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-yl]acetonitrile (CID 98557858) is 2-[(2S,3R,4R,6S,7S,9S,10R,11R,12R,14R,15S,17R)-9-(cyanomethyl)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,3R,4R,6S,7S,9S,10R,11R,12R,14R,15S,17R)-9-(cyanomethyl)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-yl]acetonitrile?
The canonical SMILES for 2-[(2S,3R,4R,6S,7S,9S,10R,11R,12R,14R,15S,17R)-9-(cyanomethyl)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-yl]acetonitrile is N#CC[C@H]1C[C@H]2[C@@H]3C[C@@H](CC#N)[C@H]4[C@@H]5C6C([C@H]2[C@@H]1[C@@H]6[C@H]1O[C@@H]15)[C@@H]34.
What is the InChIKey of 2-[(2S,3R,4R,6S,7S,9S,10R,11R,12R,14R,15S,17R)-9-(cyanomethyl)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-yl]acetonitrile?
The InChIKey is MRCSKTQHXVZKJE-YFIGGEDTSA-N. The full InChI is InChI=1S/C20H22N2O/c21-3-1-7-5-9-10-6-8(2-4-22)12-14(10)15-13(9)11(7)17-16(15)18(12)20-19(17)23-20/h7-20H,1-2,5-6H2/t7-,8+,9-,10-,11+,12+,13+,14-,15?,16?,17-,18+,19+,20+/m0/s1.
What are the key properties of 2-[(2S,3R,4R,6S,7S,9S,10R,11R,12R,14R,15S,17R)-9-(cyanomethyl)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-yl]acetonitrile?
2-[(2S,3R,4R,6S,7S,9S,10R,11R,12R,14R,15S,17R)-9-(cyanomethyl)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-yl]acetonitrile has a molecular weight of 306.41 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,6S,7S,9S,10R,11R,12R,14R,15S,17R)-9-(cyanomethyl)-13-oxaheptacyclo[8.6.1.02,6.03,15.07,17.011,16.012,14]heptadecan-4-yl]acetonitrile is sourced from PubChem (CID 98557858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).