1-[(2R,4S,5R)-5-but-3-enyl-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C29H36N2O4Si — CID 18658709

IUPAC1-[(2R,4S,5R)-5-but-3-enyl-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESC=CCC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H36N2O4Si/c1-6-7-18-24-25(19-26(34-24)31-20-21(2)27(32)30-28(31)33)35-36(29(3,4)5,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h6,8-17,20,24-26H,1,7,18-19H2,2-5H3,(H,30,32,33)/t24-,25+,26-/m1/s1
InChIKeyHREKIURNWNTNKG-UODIDJSMSA-N
MW504.70 g/mol
LogP4.04
Rot. Bonds8

About 1-[(2R,4S,5R)-5-but-3-enyl-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-5-but-3-enyl-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 18658709) has the molecular formula C29H36N2O4Si and a molecular weight of 504.70 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-but-3-enyl-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-but-3-enyl-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID18658709
Molecular FormulaC29H36N2O4Si
Molecular Weight504.70 g/mol
Exact Mass504.24
IUPAC Name1-[(2R,4S,5R)-5-but-3-enyl-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESC=CCC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H36N2O4Si/c1-6-7-18-24-25(19-26(34-24)31-20-21(2)27(32)30-28(31)33)35-36(29(3,4)5,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h6,8-17,20,24-26H,1,7,18-19H2,2-5H3,(H,30,32,33)/t24-,25+,26-/m1/s1
InChIKeyHREKIURNWNTNKG-UODIDJSMSA-N
XLogP4.04
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.70
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-but-3-enyl-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-5-but-3-enyl-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 18658709) is 1-[(2R,4S,5R)-5-but-3-enyl-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-5-but-3-enyl-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-5-but-3-enyl-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is C=CCC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 1-[(2R,4S,5R)-5-but-3-enyl-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is HREKIURNWNTNKG-UODIDJSMSA-N. The full InChI is InChI=1S/C29H36N2O4Si/c1-6-7-18-24-25(19-26(34-24)31-20-21(2)27(32)30-28(31)33)35-36(29(3,4)5,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h6,8-17,20,24-26H,1,7,18-19H2,2-5H3,(H,30,32,33)/t24-,25+,26-/m1/s1.
What are the key properties of 1-[(2R,4S,5R)-5-but-3-enyl-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5R)-5-but-3-enyl-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 504.70 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-but-3-enyl-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 18658709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).