(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2R)-1-hydroxypropan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one

C34H64O10Si2 — CID 158901546

About (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2R)-1-hydroxypropan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one

(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2R)-1-hydroxypropan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one (PubChem CID 158901546) has the molecular formula C34H64O10Si2 and a molecular weight of 689.05 g/mol. Its IUPAC name is (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2R)-1-hydroxypropan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one.

Molecular Properties

• Compound Name: (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2R)-1-hydroxypropan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one
• PubChem CID: 158901546
• Molecular Formula: C34H64O10Si2
• Molecular Weight: 689.05 g/mol
• Exact Mass: 688.40
• IUPAC Name: (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2R)-1-hydroxypropan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one
• SMILES: C[C@@H]1C(=O)O[C@H]2C[C@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@H]21.C[C@H](CO)[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2C[C@@H]1O
• InChI: InChI=1S/C17H30O5Si.C17H34O5Si/c1-10-14-12(21-15(10)18)8-11-13(20-14)9-19-23(22-11,16(2,3)4)17(5,6)7;1-11(9-18)15-12(19)8-13-14(21-15)10-20-23(22-13,16(2,3)4)17(5,6)7/h10-14H,8-9H2,1-7H3;11-15,18-19H,8-10H2,1-7H3/t10-,11+,12-,13+,14-;11-,12+,13-,14-,15+/m01/s1
• InChIKey: JFMXWFRTQJCZAC-ZLZDNVPTSA-N
• XLogP: 5.75
• TPSA: 122.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.05
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2R)-1-hydroxypropan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one?

The IUPAC name of (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2R)-1-hydroxypropan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one (CID 158901546) is (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2R)-1-hydroxypropan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one.

What is the SMILES notation for (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2R)-1-hydroxypropan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one?

The canonical SMILES for (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2R)-1-hydroxypropan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one is C[C@@H]1C(=O)O[C@H]2C[C@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@H]21.C[C@H](CO)[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2C[C@@H]1O.

What is the InChIKey of (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2R)-1-hydroxypropan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one?

The InChIKey is JFMXWFRTQJCZAC-ZLZDNVPTSA-N. The full InChI is InChI=1S/C17H30O5Si.C17H34O5Si/c1-10-14-12(21-15(10)18)8-11-13(20-14)9-19-23(22-11,16(2,3)4)17(5,6)7;1-11(9-18)15-12(19)8-13-14(21-15)10-20-23(22-13,16(2,3)4)17(5,6)7/h10-14H,8-9H2,1-7H3;11-15,18-19H,8-10H2,1-7H3/t10-,11+,12-,13+,14-;11-,12+,13-,14-,15+/m01/s1.

What are the key properties of (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2R)-1-hydroxypropan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one?

(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2R)-1-hydroxypropan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one has a molecular weight of 689.05 g/mol, XLogP of 5.75, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2R)-1-hydroxypropan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one is sourced from PubChem (CID 158901546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).