1-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-6-ethynyl-7-hydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]pyrimidine-2,4-dione

C19H28N2O6Si — CID 11246818

IUPAC1-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-6-ethynyl-7-hydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]pyrimidine-2,4-dione
SMILESC#C[C@@]1(n2ccc(=O)[nH]c2=O)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]2[C@H]1O
InChIInChI=1S/C19H28N2O6Si/c1-8-19(21-10-9-13(22)20-16(21)24)15(23)14-12(26-19)11-25-28(27-14,17(2,3)4)18(5,6)7/h1,9-10,12,14-15,23H,11H2,2-7H3,(H,20,22,24)/t12-,14-,15-,19-/m1/s1
InChIKeyWKONGGVWRLUOSE-QEPJRFBGSA-N
MW408.53 g/mol
LogP1.04
Rot. Bonds1

About 1-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-6-ethynyl-7-hydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]pyrimidine-2,4-dione

1-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-6-ethynyl-7-hydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]pyrimidine-2,4-dione (PubChem CID 11246818) has the molecular formula C19H28N2O6Si and a molecular weight of 408.53 g/mol. Its IUPAC name is 1-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-6-ethynyl-7-hydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-6-ethynyl-7-hydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]pyrimidine-2,4-dione
PubChem CID11246818
Molecular FormulaC19H28N2O6Si
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC Name1-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-6-ethynyl-7-hydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]pyrimidine-2,4-dione
SMILESC#C[C@@]1(n2ccc(=O)[nH]c2=O)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]2[C@H]1O
InChIInChI=1S/C19H28N2O6Si/c1-8-19(21-10-9-13(22)20-16(21)24)15(23)14-12(26-19)11-25-28(27-14,17(2,3)4)18(5,6)7/h1,9-10,12,14-15,23H,11H2,2-7H3,(H,20,22,24)/t12-,14-,15-,19-/m1/s1
InChIKeyWKONGGVWRLUOSE-QEPJRFBGSA-N
XLogP1.04
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-6-ethynyl-7-hydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-6-ethynyl-7-hydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-6-ethynyl-7-hydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]pyrimidine-2,4-dione (CID 11246818) is 1-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-6-ethynyl-7-hydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-6-ethynyl-7-hydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-6-ethynyl-7-hydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]pyrimidine-2,4-dione is C#C[C@@]1(n2ccc(=O)[nH]c2=O)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]2[C@H]1O.
What is the InChIKey of 1-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-6-ethynyl-7-hydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]pyrimidine-2,4-dione?
The InChIKey is WKONGGVWRLUOSE-QEPJRFBGSA-N. The full InChI is InChI=1S/C19H28N2O6Si/c1-8-19(21-10-9-13(22)20-16(21)24)15(23)14-12(26-19)11-25-28(27-14,17(2,3)4)18(5,6)7/h1,9-10,12,14-15,23H,11H2,2-7H3,(H,20,22,24)/t12-,14-,15-,19-/m1/s1.
What are the key properties of 1-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-6-ethynyl-7-hydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]pyrimidine-2,4-dione?
1-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-6-ethynyl-7-hydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]pyrimidine-2,4-dione has a molecular weight of 408.53 g/mol, XLogP of 1.04, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-6-ethynyl-7-hydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 11246818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).