[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 2-diazoacetate

C16H26N2O5Si — CID 102378005

IUPAC[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 2-diazoacetate
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2OC=C[C@@H](OC(=O)C=[N+]=[N-])[C@@H]2O1
InChIInChI=1S/C16H26N2O5Si/c1-15(2,3)24(16(4,5)6)21-10-12-14(23-24)11(7-8-20-12)22-13(19)9-18-17/h7-9,11-12,14H,10H2,1-6H3/t11-,12-,14+/m1/s1
InChIKeyVDLSVUAVJJUAJV-BZPMIXESSA-N
MW354.48 g/mol
LogP2.57
Rot. Bonds2

About [(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 2-diazoacetate

[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 2-diazoacetate (PubChem CID 102378005) has the molecular formula C16H26N2O5Si and a molecular weight of 354.48 g/mol. Its IUPAC name is [(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 2-diazoacetate.

Molecular Properties

Compound Name[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 2-diazoacetate
PubChem CID102378005
Molecular FormulaC16H26N2O5Si
Molecular Weight354.48 g/mol
Exact Mass354.16
IUPAC Name[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 2-diazoacetate
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2OC=C[C@@H](OC(=O)C=[N+]=[N-])[C@@H]2O1
InChIInChI=1S/C16H26N2O5Si/c1-15(2,3)24(16(4,5)6)21-10-12-14(23-24)11(7-8-20-12)22-13(19)9-18-17/h7-9,11-12,14H,10H2,1-6H3/t11-,12-,14+/m1/s1
InChIKeyVDLSVUAVJJUAJV-BZPMIXESSA-N
XLogP2.57
TPSA90.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 2-diazoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 2-diazoacetate?
The IUPAC name of [(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 2-diazoacetate (CID 102378005) is [(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 2-diazoacetate.
What is the SMILES notation for [(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 2-diazoacetate?
The canonical SMILES for [(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 2-diazoacetate is CC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2OC=C[C@@H](OC(=O)C=[N+]=[N-])[C@@H]2O1.
What is the InChIKey of [(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 2-diazoacetate?
The InChIKey is VDLSVUAVJJUAJV-BZPMIXESSA-N. The full InChI is InChI=1S/C16H26N2O5Si/c1-15(2,3)24(16(4,5)6)21-10-12-14(23-24)11(7-8-20-12)22-13(19)9-18-17/h7-9,11-12,14H,10H2,1-6H3/t11-,12-,14+/m1/s1.
What are the key properties of [(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 2-diazoacetate?
[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 2-diazoacetate has a molecular weight of 354.48 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 2-diazoacetate is sourced from PubChem (CID 102378005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).