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

C17H35BO6Si2 — CID 91865917

IUPAC[(4aR,8S)-2,2-dimethyl-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)OC12)(C(C)C)C(C)C
InChIInChI=1S/C17H35BO6Si2/c1-11(2)26(12(3)4,13(5)6)23-14-9-16(18(19)20)22-15-10-21-25(7,8)24-17(14)15/h9,11-15,17,19-20H,10H2,1-8H3/t14-,15+,17?/m0/s1
InChIKeyFQDFYYVGDNXJAO-BTPDTDQASA-N
MW402.45 g/mol
LogP2.96
Rot. Bonds6

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

[(4aR,8S)-2,2-dimethyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]boronic acid (PubChem CID 91865917) has the molecular formula C17H35BO6Si2 and a molecular weight of 402.45 g/mol. Its IUPAC name is [(4aR,8S)-2,2-dimethyl-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,8S)-2,2-dimethyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]boronic acid
PubChem CID91865917
Molecular FormulaC17H35BO6Si2
Molecular Weight402.45 g/mol
Exact Mass402.21
IUPAC Name[(4aR,8S)-2,2-dimethyl-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)OC12)(C(C)C)C(C)C
InChIInChI=1S/C17H35BO6Si2/c1-11(2)26(12(3)4,13(5)6)23-14-9-16(18(19)20)22-15-10-21-25(7,8)24-17(14)15/h9,11-15,17,19-20H,10H2,1-8H3/t14-,15+,17?/m0/s1
InChIKeyFQDFYYVGDNXJAO-BTPDTDQASA-N
XLogP2.96
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8S)-2,2-dimethyl-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,8S)-2,2-dimethyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]boronic acid (CID 91865917) is [(4aR,8S)-2,2-dimethyl-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,8S)-2,2-dimethyl-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,8S)-2,2-dimethyl-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)OC12)(C(C)C)C(C)C.
What is the InChIKey of [(4aR,8S)-2,2-dimethyl-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 FQDFYYVGDNXJAO-BTPDTDQASA-N. The full InChI is InChI=1S/C17H35BO6Si2/c1-11(2)26(12(3)4,13(5)6)23-14-9-16(18(19)20)22-15-10-21-25(7,8)24-17(14)15/h9,11-15,17,19-20H,10H2,1-8H3/t14-,15+,17?/m0/s1.
What are the key properties of [(4aR,8S)-2,2-dimethyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]boronic acid?
[(4aR,8S)-2,2-dimethyl-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 402.45 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8S)-2,2-dimethyl-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 91865917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).