1-[(1R,3R,4R,6S,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-6-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione

C28H34N2O7Si — CID 45140036

IUPAC1-[(1R,3R,4R,6S,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-6-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
SMILESCOC[C@@H]1O[C@H]2[C@H](n3ccc(=O)[nH]c3=O)O[C@]1(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]2O
InChIInChI=1S/C28H34N2O7Si/c1-27(2,3)38(19-11-7-5-8-12-19,20-13-9-6-10-14-20)35-18-28-21(17-34-4)36-23(24(28)32)25(37-28)30-16-15-22(31)29-26(30)33/h5-16,21,23-25,32H,17-18H2,1-4H3,(H,29,31,33)/t21-,23+,24-,25+,28-/m0/s1
InChIKeyBXVAAFFRQNBBEX-UINDLHFGSA-N
MW538.67 g/mol
LogP1.16
Rot. Bonds8

About 1-[(1R,3R,4R,6S,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-6-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione

1-[(1R,3R,4R,6S,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-6-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione (PubChem CID 45140036) has the molecular formula C28H34N2O7Si and a molecular weight of 538.67 g/mol. Its IUPAC name is 1-[(1R,3R,4R,6S,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-6-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1R,3R,4R,6S,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-6-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
PubChem CID45140036
Molecular FormulaC28H34N2O7Si
Molecular Weight538.67 g/mol
Exact Mass538.21
IUPAC Name1-[(1R,3R,4R,6S,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-6-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
SMILESCOC[C@@H]1O[C@H]2[C@H](n3ccc(=O)[nH]c3=O)O[C@]1(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]2O
InChIInChI=1S/C28H34N2O7Si/c1-27(2,3)38(19-11-7-5-8-12-19,20-13-9-6-10-14-20)35-18-28-21(17-34-4)36-23(24(28)32)25(37-28)30-16-15-22(31)29-26(30)33/h5-16,21,23-25,32H,17-18H2,1-4H3,(H,29,31,33)/t21-,23+,24-,25+,28-/m0/s1
InChIKeyBXVAAFFRQNBBEX-UINDLHFGSA-N
XLogP1.16
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(1R,3R,4R,6S,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-6-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-3-methyl-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione
CID 68905731
S-[[(2S,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]methyl] ethanethioate
CID 10721488
1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(naphthalen-2-ylmethoxy)-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione
CID 68907126
[(2S,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 101162585
1-[(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 68699521
[(2S,3S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 89154910
diethyl 2-[(2R,3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate
CID 10817500
1-[(2R,3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-(4-hydroxybutylamino)oxolan-2-yl]pyrimidine-2,4-dione
CID 21040862
1-[(3R,4aR,5R,7R,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(diethoxyphosphorylmethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]dioxin-5-yl]pyrimidine-2,4-dione
CID 162409609
1-[(2R,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(Z)-3-diethoxyphosphorylprop-2-enoxy]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 162406848
1-[(2R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione
CID 15277628
1-[(1S,3R,4R,7S)-7-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 154621004

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R,4R,6S,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-6-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(1R,3R,4R,6S,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-6-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione (CID 45140036) is 1-[(1R,3R,4R,6S,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-6-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1R,3R,4R,6S,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-6-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(1R,3R,4R,6S,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-6-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione is COC[C@@H]1O[C@H]2[C@H](n3ccc(=O)[nH]c3=O)O[C@]1(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]2O.
What is the InChIKey of 1-[(1R,3R,4R,6S,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-6-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione?
The InChIKey is BXVAAFFRQNBBEX-UINDLHFGSA-N. The full InChI is InChI=1S/C28H34N2O7Si/c1-27(2,3)38(19-11-7-5-8-12-19,20-13-9-6-10-14-20)35-18-28-21(17-34-4)36-23(24(28)32)25(37-28)30-16-15-22(31)29-26(30)33/h5-16,21,23-25,32H,17-18H2,1-4H3,(H,29,31,33)/t21-,23+,24-,25+,28-/m0/s1.
What are the key properties of 1-[(1R,3R,4R,6S,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-6-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione?
1-[(1R,3R,4R,6S,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-6-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione has a molecular weight of 538.67 g/mol, XLogP of 1.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R,4R,6S,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-6-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 45140036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).