1-[(4R,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol

C28H28I2O4 — CID 90414139

IUPAC1-[(4R,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol
SMILESCC1(C)O[C@@H](C=C(I)I)[C@@H](C(O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C28H28I2O4/c1-27(2)33-24(18-25(29)30)26(34-27)23(31)19-32-28(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-18,23-24,26,31H,19H2,1-2H3/t23?,24-,26+/m0/s1
InChIKeyYEJOFKAHRAGRGR-GKZYAJIGSA-N
MW682.34 g/mol
LogP6.59
Rot. Bonds8

About 1-[(4R,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol

1-[(4R,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol (PubChem CID 90414139) has the molecular formula C28H28I2O4 and a molecular weight of 682.34 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol.

Molecular Properties

Compound Name1-[(4R,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol
PubChem CID90414139
Molecular FormulaC28H28I2O4
Molecular Weight682.34 g/mol
Exact Mass682.01
IUPAC Name1-[(4R,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol
SMILESCC1(C)O[C@@H](C=C(I)I)[C@@H](C(O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C28H28I2O4/c1-27(2)33-24(18-25(29)30)26(34-27)23(31)19-32-28(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-18,23-24,26,31H,19H2,1-2H3/t23?,24-,26+/m0/s1
InChIKeyYEJOFKAHRAGRGR-GKZYAJIGSA-N
XLogP6.59
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.34
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol?
The IUPAC name of 1-[(4R,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol (CID 90414139) is 1-[(4R,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol.
What is the SMILES notation for 1-[(4R,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol?
The canonical SMILES for 1-[(4R,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol is CC1(C)O[C@@H](C=C(I)I)[C@@H](C(O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of 1-[(4R,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol?
The InChIKey is YEJOFKAHRAGRGR-GKZYAJIGSA-N. The full InChI is InChI=1S/C28H28I2O4/c1-27(2)33-24(18-25(29)30)26(34-27)23(31)19-32-28(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-18,23-24,26,31H,19H2,1-2H3/t23?,24-,26+/m0/s1.
What are the key properties of 1-[(4R,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol?
1-[(4R,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol has a molecular weight of 682.34 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol is sourced from PubChem (CID 90414139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).