(1R)-1-[(4R,5S)-5-[(Z)-2-chloro-2-(6-chloropyrimidin-4-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol

C32H30Cl2N2O4 — CID 134931381

IUPAC(1R)-1-[(4R,5S)-5-[(Z)-2-chloro-2-(6-chloropyrimidin-4-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol
SMILESCC1(C)O[C@H]([C@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](/C=C(\Cl)c2cc(Cl)ncn2)O1
InChIInChI=1S/C32H30Cl2N2O4/c1-31(2)39-28(18-25(33)26-19-29(34)36-21-35-26)30(40-31)27(37)20-38-32(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-19,21,27-28,30,37H,20H2,1-2H3/b25-18-/t27-,28+,30-/m1/s1
InChIKeyNDUVEJFLMZKZON-VIQMABCASA-N
MW577.51 g/mol
LogP6.60
Rot. Bonds9

About (1R)-1-[(4R,5S)-5-[(Z)-2-chloro-2-(6-chloropyrimidin-4-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol

(1R)-1-[(4R,5S)-5-[(Z)-2-chloro-2-(6-chloropyrimidin-4-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol (PubChem CID 134931381) has the molecular formula C32H30Cl2N2O4 and a molecular weight of 577.51 g/mol. Its IUPAC name is (1R)-1-[(4R,5S)-5-[(Z)-2-chloro-2-(6-chloropyrimidin-4-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol.

Molecular Properties

Compound Name(1R)-1-[(4R,5S)-5-[(Z)-2-chloro-2-(6-chloropyrimidin-4-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol
PubChem CID134931381
Molecular FormulaC32H30Cl2N2O4
Molecular Weight577.51 g/mol
Exact Mass576.16
IUPAC Name(1R)-1-[(4R,5S)-5-[(Z)-2-chloro-2-(6-chloropyrimidin-4-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol
SMILESCC1(C)O[C@H]([C@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](/C=C(\Cl)c2cc(Cl)ncn2)O1
InChIInChI=1S/C32H30Cl2N2O4/c1-31(2)39-28(18-25(33)26-19-29(34)36-21-35-26)30(40-31)27(37)20-38-32(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-19,21,27-28,30,37H,20H2,1-2H3/b25-18-/t27-,28+,30-/m1/s1
InChIKeyNDUVEJFLMZKZON-VIQMABCASA-N
XLogP6.60
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.51
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(4R,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol
CID 90414139
(1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tridec-1-enyl]-1,3-dioxolan-4-yl]-2-trityloxyethanol
CID 56954451
(1R)-1-[(4R,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol
CID 132576023
(1R)-1-[(4R,5S)-5-(hydroxymethyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol
CID 135009925
(1R)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-trityloxyethanol
CID 140502477
(3aS,6R,6aS)-6-[(1S)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 10837656
[(2R)-2-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] benzoate
CID 132597062
(Z)-3-[(4S,5R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 10759008
(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(E)-2-(4,5-dichloro-2-nitrophenyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 10973034
(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5S)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 23242980
(3aR,5R,6S,6aR)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 102214663
(2S)-2-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N,N-diethyl-2-hydroxyacetamide
CID 134930888

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4R,5S)-5-[(Z)-2-chloro-2-(6-chloropyrimidin-4-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol?
The IUPAC name of (1R)-1-[(4R,5S)-5-[(Z)-2-chloro-2-(6-chloropyrimidin-4-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol (CID 134931381) is (1R)-1-[(4R,5S)-5-[(Z)-2-chloro-2-(6-chloropyrimidin-4-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol.
What is the SMILES notation for (1R)-1-[(4R,5S)-5-[(Z)-2-chloro-2-(6-chloropyrimidin-4-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol?
The canonical SMILES for (1R)-1-[(4R,5S)-5-[(Z)-2-chloro-2-(6-chloropyrimidin-4-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol is CC1(C)O[C@H]([C@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](/C=C(\Cl)c2cc(Cl)ncn2)O1.
What is the InChIKey of (1R)-1-[(4R,5S)-5-[(Z)-2-chloro-2-(6-chloropyrimidin-4-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol?
The InChIKey is NDUVEJFLMZKZON-VIQMABCASA-N. The full InChI is InChI=1S/C32H30Cl2N2O4/c1-31(2)39-28(18-25(33)26-19-29(34)36-21-35-26)30(40-31)27(37)20-38-32(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-19,21,27-28,30,37H,20H2,1-2H3/b25-18-/t27-,28+,30-/m1/s1.
What are the key properties of (1R)-1-[(4R,5S)-5-[(Z)-2-chloro-2-(6-chloropyrimidin-4-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol?
(1R)-1-[(4R,5S)-5-[(Z)-2-chloro-2-(6-chloropyrimidin-4-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol has a molecular weight of 577.51 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4R,5S)-5-[(Z)-2-chloro-2-(6-chloropyrimidin-4-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol is sourced from PubChem (CID 134931381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).