1-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-3-benzoylpyrimidine-2,4-dione

C31H38N2O7Si — CID 13009885

About 1-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-3-benzoylpyrimidine-2,4-dione

1-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-3-benzoylpyrimidine-2,4-dione (PubChem CID 13009885) has the molecular formula C31H38N2O7Si and a molecular weight of 578.74 g/mol. Its IUPAC name is 1-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-3-benzoylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-3-benzoylpyrimidine-2,4-dione
• PubChem CID: 13009885
• Molecular Formula: C31H38N2O7Si
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.24
• IUPAC Name: 1-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-3-benzoylpyrimidine-2,4-dione
• SMILES: CC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@@H](n3ccc(=O)n(C(=O)c4ccccc4)c3=O)[C@H](OCc3ccccc3)[C@@H]2O1
• InChI: InChI=1S/C31H38N2O7Si/c1-30(2,3)41(31(4,5)6)38-20-23-25(40-41)26(37-19-21-13-9-7-10-14-21)28(39-23)32-18-17-24(34)33(29(32)36)27(35)22-15-11-8-12-16-22/h7-18,23,25-26,28H,19-20H2,1-6H3/t23-,25-,26-,28-/m1/s1
• InChIKey: YAZMHDSLFBKCNQ-GTVIQNQPSA-N
• XLogP: 4.64
• TPSA: 97.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-3-benzoylpyrimidine-2,4-dione?

The IUPAC name of 1-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-3-benzoylpyrimidine-2,4-dione (CID 13009885) is 1-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-3-benzoylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-3-benzoylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-3-benzoylpyrimidine-2,4-dione is CC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@@H](n3ccc(=O)n(C(=O)c4ccccc4)c3=O)[C@H](OCc3ccccc3)[C@@H]2O1.

What is the InChIKey of 1-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-3-benzoylpyrimidine-2,4-dione?

The InChIKey is YAZMHDSLFBKCNQ-GTVIQNQPSA-N. The full InChI is InChI=1S/C31H38N2O7Si/c1-30(2,3)41(31(4,5)6)38-20-23-25(40-41)26(37-19-21-13-9-7-10-14-21)28(39-23)32-18-17-24(34)33(29(32)36)27(35)22-15-11-8-12-16-22/h7-18,23,25-26,28H,19-20H2,1-6H3/t23-,25-,26-,28-/m1/s1.

What are the key properties of 1-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-3-benzoylpyrimidine-2,4-dione?

1-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-3-benzoylpyrimidine-2,4-dione has a molecular weight of 578.74 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-3-benzoylpyrimidine-2,4-dione is sourced from PubChem (CID 13009885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).