2-[(2S,5R,7R,8R,10R)-2-(iodomethyl)-7,8-diphenyl-1,6,9-trioxaspiro[4.7]dodecan-10-yl]acetonitrile

C24H26INO3 — CID 102579333

IUPAC2-[(2S,5R,7R,8R,10R)-2-(iodomethyl)-7,8-diphenyl-1,6,9-trioxaspiro[4.7]dodecan-10-yl]acetonitrile
SMILESN#CC[C@H]1CC[C@@]2(CC[C@@H](CI)O2)O[C@H](c2ccccc2)[C@@H](c2ccccc2)O1
InChIInChI=1S/C24H26INO3/c25-17-21-12-15-24(28-21)14-11-20(13-16-26)27-22(18-7-3-1-4-8-18)23(29-24)19-9-5-2-6-10-19/h1-10,20-23H,11-15,17H2/t20-,21+,22-,23-,24+/m1/s1
InChIKeySMWJLDMTZOOIJR-HUUMMWPTSA-N
MW503.38 g/mol
LogP5.89
Rot. Bonds4

About 2-[(2S,5R,7R,8R,10R)-2-(iodomethyl)-7,8-diphenyl-1,6,9-trioxaspiro[4.7]dodecan-10-yl]acetonitrile

2-[(2S,5R,7R,8R,10R)-2-(iodomethyl)-7,8-diphenyl-1,6,9-trioxaspiro[4.7]dodecan-10-yl]acetonitrile (PubChem CID 102579333) has the molecular formula C24H26INO3 and a molecular weight of 503.38 g/mol. Its IUPAC name is 2-[(2S,5R,7R,8R,10R)-2-(iodomethyl)-7,8-diphenyl-1,6,9-trioxaspiro[4.7]dodecan-10-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,5R,7R,8R,10R)-2-(iodomethyl)-7,8-diphenyl-1,6,9-trioxaspiro[4.7]dodecan-10-yl]acetonitrile
PubChem CID102579333
Molecular FormulaC24H26INO3
Molecular Weight503.38 g/mol
Exact Mass503.10
IUPAC Name2-[(2S,5R,7R,8R,10R)-2-(iodomethyl)-7,8-diphenyl-1,6,9-trioxaspiro[4.7]dodecan-10-yl]acetonitrile
SMILESN#CC[C@H]1CC[C@@]2(CC[C@@H](CI)O2)O[C@H](c2ccccc2)[C@@H](c2ccccc2)O1
InChIInChI=1S/C24H26INO3/c25-17-21-12-15-24(28-21)14-11-20(13-16-26)27-22(18-7-3-1-4-8-18)23(29-24)19-9-5-2-6-10-19/h1-10,20-23H,11-15,17H2/t20-,21+,22-,23-,24+/m1/s1
InChIKeySMWJLDMTZOOIJR-HUUMMWPTSA-N
XLogP5.89
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.38
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,7R,8R,10R)-2-(iodomethyl)-7,8-diphenyl-1,6,9-trioxaspiro[4.7]dodecan-10-yl]acetonitrile?
The IUPAC name of 2-[(2S,5R,7R,8R,10R)-2-(iodomethyl)-7,8-diphenyl-1,6,9-trioxaspiro[4.7]dodecan-10-yl]acetonitrile (CID 102579333) is 2-[(2S,5R,7R,8R,10R)-2-(iodomethyl)-7,8-diphenyl-1,6,9-trioxaspiro[4.7]dodecan-10-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,5R,7R,8R,10R)-2-(iodomethyl)-7,8-diphenyl-1,6,9-trioxaspiro[4.7]dodecan-10-yl]acetonitrile?
The canonical SMILES for 2-[(2S,5R,7R,8R,10R)-2-(iodomethyl)-7,8-diphenyl-1,6,9-trioxaspiro[4.7]dodecan-10-yl]acetonitrile is N#CC[C@H]1CC[C@@]2(CC[C@@H](CI)O2)O[C@H](c2ccccc2)[C@@H](c2ccccc2)O1.
What is the InChIKey of 2-[(2S,5R,7R,8R,10R)-2-(iodomethyl)-7,8-diphenyl-1,6,9-trioxaspiro[4.7]dodecan-10-yl]acetonitrile?
The InChIKey is SMWJLDMTZOOIJR-HUUMMWPTSA-N. The full InChI is InChI=1S/C24H26INO3/c25-17-21-12-15-24(28-21)14-11-20(13-16-26)27-22(18-7-3-1-4-8-18)23(29-24)19-9-5-2-6-10-19/h1-10,20-23H,11-15,17H2/t20-,21+,22-,23-,24+/m1/s1.
What are the key properties of 2-[(2S,5R,7R,8R,10R)-2-(iodomethyl)-7,8-diphenyl-1,6,9-trioxaspiro[4.7]dodecan-10-yl]acetonitrile?
2-[(2S,5R,7R,8R,10R)-2-(iodomethyl)-7,8-diphenyl-1,6,9-trioxaspiro[4.7]dodecan-10-yl]acetonitrile has a molecular weight of 503.38 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R,7R,8R,10R)-2-(iodomethyl)-7,8-diphenyl-1,6,9-trioxaspiro[4.7]dodecan-10-yl]acetonitrile is sourced from PubChem (CID 102579333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).