[(4S,6R,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-ditert-butyl-phenylsilane

C28H42N2O6Si — CID 58668967

IUPAC[(4S,6R,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-ditert-butyl-phenylsilane
SMILESCOc1ncc([C@@H]2O[C@H](CO[Si](c3ccccc3)(C(C)(C)C)C(C)(C)C)[C@H]3OC(C)(C)OC23)c(OC)n1
InChIInChI=1S/C28H42N2O6Si/c1-26(2,3)37(27(4,5)6,18-14-12-11-13-15-18)33-17-20-22-23(36-28(7,8)35-22)21(34-20)19-16-29-25(32-10)30-24(19)31-9/h11-16,20-23H,17H2,1-10H3/t20-,21+,22-,23?/m1/s1
InChIKeyKDQOEZMQMZAMHS-VNYJYPEVSA-N
MW530.74 g/mol
LogP4.92
Rot. Bonds7

About [(4S,6R,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-ditert-butyl-phenylsilane

[(4S,6R,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-ditert-butyl-phenylsilane (PubChem CID 58668967) has the molecular formula C28H42N2O6Si and a molecular weight of 530.74 g/mol. Its IUPAC name is [(4S,6R,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-ditert-butyl-phenylsilane.

Molecular Properties

Compound Name[(4S,6R,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-ditert-butyl-phenylsilane
PubChem CID58668967
Molecular FormulaC28H42N2O6Si
Molecular Weight530.74 g/mol
Exact Mass530.28
IUPAC Name[(4S,6R,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-ditert-butyl-phenylsilane
SMILESCOc1ncc([C@@H]2O[C@H](CO[Si](c3ccccc3)(C(C)(C)C)C(C)(C)C)[C@H]3OC(C)(C)OC23)c(OC)n1
InChIInChI=1S/C28H42N2O6Si/c1-26(2,3)37(27(4,5)6,18-14-12-11-13-15-18)33-17-20-22-23(36-28(7,8)35-22)21(34-20)19-16-29-25(32-10)30-24(19)31-9/h11-16,20-23H,17H2,1-10H3/t20-,21+,22-,23?/m1/s1
InChIKeyKDQOEZMQMZAMHS-VNYJYPEVSA-N
XLogP4.92
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.74
LogP ≤ 54.92
H-Bond Donors ≤ 50
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 [(4S,6R,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-ditert-butyl-phenylsilane?
The IUPAC name of [(4S,6R,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-ditert-butyl-phenylsilane (CID 58668967) is [(4S,6R,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-ditert-butyl-phenylsilane.
What is the SMILES notation for [(4S,6R,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-ditert-butyl-phenylsilane?
The canonical SMILES for [(4S,6R,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-ditert-butyl-phenylsilane is COc1ncc([C@@H]2O[C@H](CO[Si](c3ccccc3)(C(C)(C)C)C(C)(C)C)[C@H]3OC(C)(C)OC23)c(OC)n1.
What is the InChIKey of [(4S,6R,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-ditert-butyl-phenylsilane?
The InChIKey is KDQOEZMQMZAMHS-VNYJYPEVSA-N. The full InChI is InChI=1S/C28H42N2O6Si/c1-26(2,3)37(27(4,5)6,18-14-12-11-13-15-18)33-17-20-22-23(36-28(7,8)35-22)21(34-20)19-16-29-25(32-10)30-24(19)31-9/h11-16,20-23H,17H2,1-10H3/t20-,21+,22-,23?/m1/s1.
What are the key properties of [(4S,6R,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-ditert-butyl-phenylsilane?
[(4S,6R,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-ditert-butyl-phenylsilane has a molecular weight of 530.74 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6R,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-ditert-butyl-phenylsilane is sourced from PubChem (CID 58668967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).