[(4aR,8R)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]boronic acid

C23H47BO6Si2 — CID 70847474

IUPAC[(4aR,8R)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]boronic acid
SMILESCC(C)[Si](O[C@@H]1C=C(B(O)O)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)OC12)(C(C)C)C(C)C
InChIInChI=1S/C23H47BO6Si2/c1-15(2)31(16(3)4,17(5)6)29-18-13-20(24(25)26)28-19-14-27-32(22(7,8)9,23(10,11)12)30-21(18)19/h13,15-19,21,25-26H,14H2,1-12H3/t18-,19-,21?/m1/s1
InChIKeyQVEKGQORJSUHOK-AQFHOAJTSA-N
MW486.61 g/mol
LogP5.30
Rot. Bonds6

About [(4aR,8R)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]boronic acid

[(4aR,8R)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]boronic acid (PubChem CID 70847474) has the molecular formula C23H47BO6Si2 and a molecular weight of 486.61 g/mol. Its IUPAC name is [(4aR,8R)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]boronic acid.

Molecular Properties

Compound Name[(4aR,8R)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]boronic acid
PubChem CID70847474
Molecular FormulaC23H47BO6Si2
Molecular Weight486.61 g/mol
Exact Mass486.30
IUPAC Name[(4aR,8R)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]boronic acid
SMILESCC(C)[Si](O[C@@H]1C=C(B(O)O)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)OC12)(C(C)C)C(C)C
InChIInChI=1S/C23H47BO6Si2/c1-15(2)31(16(3)4,17(5)6)29-18-13-20(24(25)26)28-19-14-27-32(22(7,8)9,23(10,11)12)30-21(18)19/h13,15-19,21,25-26H,14H2,1-12H3/t18-,19-,21?/m1/s1
InChIKeyQVEKGQORJSUHOK-AQFHOAJTSA-N
XLogP5.30
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4aR,8R)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8R)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]boronic acid?
The IUPAC name of [(4aR,8R)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]boronic acid (CID 70847474) is [(4aR,8R)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]boronic acid.
What is the SMILES notation for [(4aR,8R)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]boronic acid?
The canonical SMILES for [(4aR,8R)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]boronic acid is CC(C)[Si](O[C@@H]1C=C(B(O)O)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)OC12)(C(C)C)C(C)C.
What is the InChIKey of [(4aR,8R)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]boronic acid?
The InChIKey is QVEKGQORJSUHOK-AQFHOAJTSA-N. The full InChI is InChI=1S/C23H47BO6Si2/c1-15(2)31(16(3)4,17(5)6)29-18-13-20(24(25)26)28-19-14-27-32(22(7,8)9,23(10,11)12)30-21(18)19/h13,15-19,21,25-26H,14H2,1-12H3/t18-,19-,21?/m1/s1.
What are the key properties of [(4aR,8R)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]boronic acid?
[(4aR,8R)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]boronic acid has a molecular weight of 486.61 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8R)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]boronic acid is sourced from PubChem (CID 70847474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).