(3S,5'E)-5'-(iodomethylidene)-2-[(1S)-1-phenylethyl]spiro[isoindole-3,3'-oxolane]-1,2'-dione

C20H16INO3 — CID 102406367

IUPAC(3S,5'E)-5'-(iodomethylidene)-2-[(1S)-1-phenylethyl]spiro[isoindole-3,3'-oxolane]-1,2'-dione
SMILESC[C@@H](c1ccccc1)N1C(=O)c2ccccc2[C@]12C/C(=C\I)OC2=O
InChIInChI=1S/C20H16INO3/c1-13(14-7-3-2-4-8-14)22-18(23)16-9-5-6-10-17(16)20(22)11-15(12-21)25-19(20)24/h2-10,12-13H,11H2,1H3/b15-12+/t13-,20-/m0/s1
InChIKeyNXJKQQKPKXIOQS-YFABTCRUSA-N
MW445.26 g/mol
LogP4.32
Rot. Bonds2

About (3S,5'E)-5'-(iodomethylidene)-2-[(1S)-1-phenylethyl]spiro[isoindole-3,3'-oxolane]-1,2'-dione

(3S,5'E)-5'-(iodomethylidene)-2-[(1S)-1-phenylethyl]spiro[isoindole-3,3'-oxolane]-1,2'-dione (PubChem CID 102406367) has the molecular formula C20H16INO3 and a molecular weight of 445.26 g/mol. Its IUPAC name is (3S,5'E)-5'-(iodomethylidene)-2-[(1S)-1-phenylethyl]spiro[isoindole-3,3'-oxolane]-1,2'-dione.

Molecular Properties

Compound Name(3S,5'E)-5'-(iodomethylidene)-2-[(1S)-1-phenylethyl]spiro[isoindole-3,3'-oxolane]-1,2'-dione
PubChem CID102406367
Molecular FormulaC20H16INO3
Molecular Weight445.26 g/mol
Exact Mass445.02
IUPAC Name(3S,5'E)-5'-(iodomethylidene)-2-[(1S)-1-phenylethyl]spiro[isoindole-3,3'-oxolane]-1,2'-dione
SMILESC[C@@H](c1ccccc1)N1C(=O)c2ccccc2[C@]12C/C(=C\I)OC2=O
InChIInChI=1S/C20H16INO3/c1-13(14-7-3-2-4-8-14)22-18(23)16-9-5-6-10-17(16)20(22)11-15(12-21)25-19(20)24/h2-10,12-13H,11H2,1H3/b15-12+/t13-,20-/m0/s1
InChIKeyNXJKQQKPKXIOQS-YFABTCRUSA-N
XLogP4.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.26
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5'E)-5'-(iodomethylidene)-2-[(1S)-1-phenylethyl]spiro[isoindole-3,3'-oxolane]-1,2'-dione?
The IUPAC name of (3S,5'E)-5'-(iodomethylidene)-2-[(1S)-1-phenylethyl]spiro[isoindole-3,3'-oxolane]-1,2'-dione (CID 102406367) is (3S,5'E)-5'-(iodomethylidene)-2-[(1S)-1-phenylethyl]spiro[isoindole-3,3'-oxolane]-1,2'-dione.
What is the SMILES notation for (3S,5'E)-5'-(iodomethylidene)-2-[(1S)-1-phenylethyl]spiro[isoindole-3,3'-oxolane]-1,2'-dione?
The canonical SMILES for (3S,5'E)-5'-(iodomethylidene)-2-[(1S)-1-phenylethyl]spiro[isoindole-3,3'-oxolane]-1,2'-dione is C[C@@H](c1ccccc1)N1C(=O)c2ccccc2[C@]12C/C(=C\I)OC2=O.
What is the InChIKey of (3S,5'E)-5'-(iodomethylidene)-2-[(1S)-1-phenylethyl]spiro[isoindole-3,3'-oxolane]-1,2'-dione?
The InChIKey is NXJKQQKPKXIOQS-YFABTCRUSA-N. The full InChI is InChI=1S/C20H16INO3/c1-13(14-7-3-2-4-8-14)22-18(23)16-9-5-6-10-17(16)20(22)11-15(12-21)25-19(20)24/h2-10,12-13H,11H2,1H3/b15-12+/t13-,20-/m0/s1.
What are the key properties of (3S,5'E)-5'-(iodomethylidene)-2-[(1S)-1-phenylethyl]spiro[isoindole-3,3'-oxolane]-1,2'-dione?
(3S,5'E)-5'-(iodomethylidene)-2-[(1S)-1-phenylethyl]spiro[isoindole-3,3'-oxolane]-1,2'-dione has a molecular weight of 445.26 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5'E)-5'-(iodomethylidene)-2-[(1S)-1-phenylethyl]spiro[isoindole-3,3'-oxolane]-1,2'-dione is sourced from PubChem (CID 102406367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).