(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-ol;[(2R,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate

C26H42O11Si — CID 165077032

About (4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-ol;[(2R,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate

(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-ol;[(2R,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 165077032) has the molecular formula C26H42O11Si and a molecular weight of 558.70 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-ol;[(2R,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

• Compound Name: (4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-ol;[(2R,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
• PubChem CID: 165077032
• Molecular Formula: C26H42O11Si
• Molecular Weight: 558.70 g/mol
• Exact Mass: 558.25
• IUPAC Name: (4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-ol;[(2R,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1OC=C[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2OC=C[C@@H](O)[C@@H]2O1
• InChI: InChI=1S/C14H26O4Si.C12H16O7/c1-13(2,3)19(14(4,5)6)17-9-11-12(18-19)10(15)7-8-16-11;1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14/h7-8,10-12,15H,9H2,1-6H3;4-5,10-12H,6H2,1-3H3/t2*10-,11-,12+/m11/s1
• InChIKey: UMBCKVZRGAOVQN-ZMNXXDFSSA-N
• XLogP: 3.04
• TPSA: 136.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.70
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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-ol;[(2R,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?

The IUPAC name of (4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-ol;[(2R,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate (CID 165077032) is (4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-ol;[(2R,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate.

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-ol;[(2R,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?

The canonical SMILES for (4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-ol;[(2R,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1OC=C[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2OC=C[C@@H](O)[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-ol;[(2R,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?

The InChIKey is UMBCKVZRGAOVQN-ZMNXXDFSSA-N. The full InChI is InChI=1S/C14H26O4Si.C12H16O7/c1-13(2,3)19(14(4,5)6)17-9-11-12(18-19)10(15)7-8-16-11;1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14/h7-8,10-12,15H,9H2,1-6H3;4-5,10-12H,6H2,1-3H3/t2*10-,11-,12+/m11/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-ol;[(2R,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?

(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-ol;[(2R,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 558.70 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 11 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-ol;[(2R,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 165077032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).