[(3aR,4S,6R,6aS)-2,2,4-trimethyl-6-(4-phenoxypyrrolo[2,3-d]pyrimidin-7-yl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane

C38H43N3O4Si — CID 156705305

IUPAC[(3aR,4S,6R,6aS)-2,2,4-trimethyl-6-(4-phenoxypyrrolo[2,3-d]pyrimidin-7-yl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane
SMILESCC1(C)O[C@H]2[C@H](n3ccc4c(Oc5ccccc5)ncnc43)C[C@@](C)(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C38H43N3O4Si/c1-36(2,3)46(28-18-12-8-13-19-28,29-20-14-9-15-21-29)42-25-38(6)24-31(32-33(38)45-37(4,5)44-32)41-23-22-30-34(41)39-26-40-35(30)43-27-16-10-7-11-17-27/h7-23,26,31-33H,24-25H2,1-6H3/t31-,32+,33+,38+/m1/s1
InChIKeyLKBDDYLVDQTUGY-UDVDJYOYSA-N
MW633.87 g/mol
LogP7.27
Rot. Bonds8

About [(3aR,4S,6R,6aS)-2,2,4-trimethyl-6-(4-phenoxypyrrolo[2,3-d]pyrimidin-7-yl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane

[(3aR,4S,6R,6aS)-2,2,4-trimethyl-6-(4-phenoxypyrrolo[2,3-d]pyrimidin-7-yl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 156705305) has the molecular formula C38H43N3O4Si and a molecular weight of 633.87 g/mol. Its IUPAC name is [(3aR,4S,6R,6aS)-2,2,4-trimethyl-6-(4-phenoxypyrrolo[2,3-d]pyrimidin-7-yl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(3aR,4S,6R,6aS)-2,2,4-trimethyl-6-(4-phenoxypyrrolo[2,3-d]pyrimidin-7-yl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane
PubChem CID156705305
Molecular FormulaC38H43N3O4Si
Molecular Weight633.87 g/mol
Exact Mass633.30
IUPAC Name[(3aR,4S,6R,6aS)-2,2,4-trimethyl-6-(4-phenoxypyrrolo[2,3-d]pyrimidin-7-yl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane
SMILESCC1(C)O[C@H]2[C@H](n3ccc4c(Oc5ccccc5)ncnc43)C[C@@](C)(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C38H43N3O4Si/c1-36(2,3)46(28-18-12-8-13-19-28,29-20-14-9-15-21-29)42-25-38(6)24-31(32-33(38)45-37(4,5)44-32)41-23-22-30-34(41)39-26-40-35(30)43-27-16-10-7-11-17-27/h7-23,26,31-33H,24-25H2,1-6H3/t31-,32+,33+,38+/m1/s1
InChIKeyLKBDDYLVDQTUGY-UDVDJYOYSA-N
XLogP7.27
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.87
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,4S,6R,6aS)-2,2,4-trimethyl-6-(4-phenoxypyrrolo[2,3-d]pyrimidin-7-yl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6R,6aS)-2,2,4-trimethyl-6-(4-phenoxypyrrolo[2,3-d]pyrimidin-7-yl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane?
The IUPAC name of [(3aR,4S,6R,6aS)-2,2,4-trimethyl-6-(4-phenoxypyrrolo[2,3-d]pyrimidin-7-yl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane (CID 156705305) is [(3aR,4S,6R,6aS)-2,2,4-trimethyl-6-(4-phenoxypyrrolo[2,3-d]pyrimidin-7-yl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(3aR,4S,6R,6aS)-2,2,4-trimethyl-6-(4-phenoxypyrrolo[2,3-d]pyrimidin-7-yl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(3aR,4S,6R,6aS)-2,2,4-trimethyl-6-(4-phenoxypyrrolo[2,3-d]pyrimidin-7-yl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane is CC1(C)O[C@H]2[C@H](n3ccc4c(Oc5ccccc5)ncnc43)C[C@@](C)(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2O1.
What is the InChIKey of [(3aR,4S,6R,6aS)-2,2,4-trimethyl-6-(4-phenoxypyrrolo[2,3-d]pyrimidin-7-yl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane?
The InChIKey is LKBDDYLVDQTUGY-UDVDJYOYSA-N. The full InChI is InChI=1S/C38H43N3O4Si/c1-36(2,3)46(28-18-12-8-13-19-28,29-20-14-9-15-21-29)42-25-38(6)24-31(32-33(38)45-37(4,5)44-32)41-23-22-30-34(41)39-26-40-35(30)43-27-16-10-7-11-17-27/h7-23,26,31-33H,24-25H2,1-6H3/t31-,32+,33+,38+/m1/s1.
What are the key properties of [(3aR,4S,6R,6aS)-2,2,4-trimethyl-6-(4-phenoxypyrrolo[2,3-d]pyrimidin-7-yl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane?
[(3aR,4S,6R,6aS)-2,2,4-trimethyl-6-(4-phenoxypyrrolo[2,3-d]pyrimidin-7-yl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 633.87 g/mol, XLogP of 7.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6R,6aS)-2,2,4-trimethyl-6-(4-phenoxypyrrolo[2,3-d]pyrimidin-7-yl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 156705305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).