[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-iodophenyl)-2-methylpropyl]sulfanylcarbonyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate

C34H43IN2O7SSi — CID 102093405

IUPAC[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-iodophenyl)-2-methylpropyl]sulfanylcarbonyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESCc1cn([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@](COC(=O)c3ccccc3)(C(=O)SCC(C)(C)c3ccccc3I)O2)c(=O)[nH]c1=O
InChIInChI=1S/C34H43IN2O7SSi/c1-22-19-37(31(41)36-28(22)38)27-18-26(44-46(7,8)32(2,3)4)34(43-27,20-42-29(39)23-14-10-9-11-15-23)30(40)45-21-33(5,6)24-16-12-13-17-25(24)35/h9-17,19,26-27H,18,20-21H2,1-8H3,(H,36,38,41)/t26-,27+,34+/m0/s1
InChIKeyNYFVUYPMHGBETA-RCUDDFTLSA-N
MW778.78 g/mol
LogP6.59
Rot. Bonds10

About [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-iodophenyl)-2-methylpropyl]sulfanylcarbonyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate

[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-iodophenyl)-2-methylpropyl]sulfanylcarbonyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 102093405) has the molecular formula C34H43IN2O7SSi and a molecular weight of 778.78 g/mol. Its IUPAC name is [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-iodophenyl)-2-methylpropyl]sulfanylcarbonyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-iodophenyl)-2-methylpropyl]sulfanylcarbonyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
PubChem CID102093405
Molecular FormulaC34H43IN2O7SSi
Molecular Weight778.78 g/mol
Exact Mass778.16
IUPAC Name[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-iodophenyl)-2-methylpropyl]sulfanylcarbonyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESCc1cn([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@](COC(=O)c3ccccc3)(C(=O)SCC(C)(C)c3ccccc3I)O2)c(=O)[nH]c1=O
InChIInChI=1S/C34H43IN2O7SSi/c1-22-19-37(31(41)36-28(22)38)27-18-26(44-46(7,8)32(2,3)4)34(43-27,20-42-29(39)23-14-10-9-11-15-23)30(40)45-21-33(5,6)24-16-12-13-17-25(24)35/h9-17,19,26-27H,18,20-21H2,1-8H3,(H,36,38,41)/t26-,27+,34+/m0/s1
InChIKeyNYFVUYPMHGBETA-RCUDDFTLSA-N
XLogP6.59
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.78
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11670287
[3-tert-butylsulfinyl-2-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 123879711
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101256369
[(2R,3R,5R)-2-ethynyl-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11588761
1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-5-prop-2-enyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11574799
1-[(2R,4S,5S)-5-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15333774
[3-(benzoyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thietan-3-yl]methyl benzoate
CID 24769854
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(phenylmethoxyamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15476584
1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethynyl-4-(methoxymethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 134973112
[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(hydroxymethyl)benzoate
CID 101358465
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-iodophenyl)-2-methylpropyl]sulfanylcarbonyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-iodophenyl)-2-methylpropyl]sulfanylcarbonyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (CID 102093405) is [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-iodophenyl)-2-methylpropyl]sulfanylcarbonyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-iodophenyl)-2-methylpropyl]sulfanylcarbonyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-iodophenyl)-2-methylpropyl]sulfanylcarbonyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is Cc1cn([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@](COC(=O)c3ccccc3)(C(=O)SCC(C)(C)c3ccccc3I)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-iodophenyl)-2-methylpropyl]sulfanylcarbonyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is NYFVUYPMHGBETA-RCUDDFTLSA-N. The full InChI is InChI=1S/C34H43IN2O7SSi/c1-22-19-37(31(41)36-28(22)38)27-18-26(44-46(7,8)32(2,3)4)34(43-27,20-42-29(39)23-14-10-9-11-15-23)30(40)45-21-33(5,6)24-16-12-13-17-25(24)35/h9-17,19,26-27H,18,20-21H2,1-8H3,(H,36,38,41)/t26-,27+,34+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-iodophenyl)-2-methylpropyl]sulfanylcarbonyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-iodophenyl)-2-methylpropyl]sulfanylcarbonyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 778.78 g/mol, XLogP of 6.59, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-iodophenyl)-2-methylpropyl]sulfanylcarbonyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 102093405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).