1-[(2R,3S,4S,5S)-3-[tert-butyl(dimethyl)silyl]-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4-dihydroxy-4-[3-(trifluoromethyl)benzoyl]oxolan-2-yl]pyrimidine-2,4-dione

C29H43F3N2O7Si2 — CID 18637758

IUPAC1-[(2R,3S,4S,5S)-3-[tert-butyl(dimethyl)silyl]-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4-dihydroxy-4-[3-(trifluoromethyl)benzoyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(C)(C)[Si](C)(C)C(O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](O)([Si](C)(C)C(C)(C)C)[C@@]1(O)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H43F3N2O7Si2/c1-25(2,3)42(7,8)22(37)21-27(39,20(36)17-12-11-13-18(16-17)29(30,31)32)28(40,43(9,10)26(4,5)6)23(41-21)34-15-14-19(35)33-24(34)38/h11-16,21-23,37,39-40H,1-10H3,(H,33,35,38)/t21-,22?,23-,27-,28-/m1/s1
InChIKeyBDCOIXROECDRBB-JHDDXMJNSA-N
MW644.84 g/mol
LogP4.25
Rot. Bonds6

About 1-[(2R,3S,4S,5S)-3-[tert-butyl(dimethyl)silyl]-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4-dihydroxy-4-[3-(trifluoromethyl)benzoyl]oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3S,4S,5S)-3-[tert-butyl(dimethyl)silyl]-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4-dihydroxy-4-[3-(trifluoromethyl)benzoyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 18637758) has the molecular formula C29H43F3N2O7Si2 and a molecular weight of 644.84 g/mol. Its IUPAC name is 1-[(2R,3S,4S,5S)-3-[tert-butyl(dimethyl)silyl]-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4-dihydroxy-4-[3-(trifluoromethyl)benzoyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,4S,5S)-3-[tert-butyl(dimethyl)silyl]-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4-dihydroxy-4-[3-(trifluoromethyl)benzoyl]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID18637758
Molecular FormulaC29H43F3N2O7Si2
Molecular Weight644.84 g/mol
Exact Mass644.26
IUPAC Name1-[(2R,3S,4S,5S)-3-[tert-butyl(dimethyl)silyl]-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4-dihydroxy-4-[3-(trifluoromethyl)benzoyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(C)(C)[Si](C)(C)C(O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](O)([Si](C)(C)C(C)(C)C)[C@@]1(O)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H43F3N2O7Si2/c1-25(2,3)42(7,8)22(37)21-27(39,20(36)17-12-11-13-18(16-17)29(30,31)32)28(40,43(9,10)26(4,5)6)23(41-21)34-15-14-19(35)33-24(34)38/h11-16,21-23,37,39-40H,1-10H3,(H,33,35,38)/t21-,22?,23-,27-,28-/m1/s1
InChIKeyBDCOIXROECDRBB-JHDDXMJNSA-N
XLogP4.25
TPSA141.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.84
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S,5S)-3-[tert-butyl(dimethyl)silyl]-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4-dihydroxy-4-[3-(trifluoromethyl)benzoyl]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S,4S,5S)-3-[tert-butyl(dimethyl)silyl]-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4-dihydroxy-4-[3-(trifluoromethyl)benzoyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 18637758) is 1-[(2R,3S,4S,5S)-3-[tert-butyl(dimethyl)silyl]-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4-dihydroxy-4-[3-(trifluoromethyl)benzoyl]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,4S,5S)-3-[tert-butyl(dimethyl)silyl]-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4-dihydroxy-4-[3-(trifluoromethyl)benzoyl]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,4S,5S)-3-[tert-butyl(dimethyl)silyl]-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4-dihydroxy-4-[3-(trifluoromethyl)benzoyl]oxolan-2-yl]pyrimidine-2,4-dione is CC(C)(C)[Si](C)(C)C(O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](O)([Si](C)(C)C(C)(C)C)[C@@]1(O)C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[(2R,3S,4S,5S)-3-[tert-butyl(dimethyl)silyl]-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4-dihydroxy-4-[3-(trifluoromethyl)benzoyl]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is BDCOIXROECDRBB-JHDDXMJNSA-N. The full InChI is InChI=1S/C29H43F3N2O7Si2/c1-25(2,3)42(7,8)22(37)21-27(39,20(36)17-12-11-13-18(16-17)29(30,31)32)28(40,43(9,10)26(4,5)6)23(41-21)34-15-14-19(35)33-24(34)38/h11-16,21-23,37,39-40H,1-10H3,(H,33,35,38)/t21-,22?,23-,27-,28-/m1/s1.
What are the key properties of 1-[(2R,3S,4S,5S)-3-[tert-butyl(dimethyl)silyl]-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4-dihydroxy-4-[3-(trifluoromethyl)benzoyl]oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3S,4S,5S)-3-[tert-butyl(dimethyl)silyl]-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4-dihydroxy-4-[3-(trifluoromethyl)benzoyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 644.84 g/mol, XLogP of 4.25, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4S,5S)-3-[tert-butyl(dimethyl)silyl]-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,4-dihydroxy-4-[3-(trifluoromethyl)benzoyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 18637758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).