(2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl) acetate

C16H28O5Si — CID 72811302

IUPAC(2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl) acetate
SMILESCC(=O)OC1C=COC2CO[Si](C(C)(C)C)(C(C)(C)C)OC12
InChIInChI=1S/C16H28O5Si/c1-11(17)20-12-8-9-18-13-10-19-22(15(2,3)4,16(5,6)7)21-14(12)13/h8-9,12-14H,10H2,1-7H3
InChIKeyWXINOKCQXHFVRH-UHFFFAOYSA-N
MW328.48 g/mol
LogP3.29
Rot. Bonds1

About (2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl) acetate

(2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl) acetate (PubChem CID 72811302) has the molecular formula C16H28O5Si and a molecular weight of 328.48 g/mol. Its IUPAC name is (2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl) acetate.

Molecular Properties

Compound Name(2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl) acetate
PubChem CID72811302
Molecular FormulaC16H28O5Si
Molecular Weight328.48 g/mol
Exact Mass328.17
IUPAC Name(2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl) acetate
SMILESCC(=O)OC1C=COC2CO[Si](C(C)(C)C)(C(C)(C)C)OC12
InChIInChI=1S/C16H28O5Si/c1-11(17)20-12-8-9-18-13-10-19-22(15(2,3)4,16(5,6)7)21-14(12)13/h8-9,12-14H,10H2,1-7H3
InChIKeyWXINOKCQXHFVRH-UHFFFAOYSA-N
XLogP3.29
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R)-3-acetyloxy-2-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate
CID 16213682
3,4-di-acetyl-6-O-(tert-butyldimethylsilyl)-D-Galactal
CID 10450207
(4aR,8R,8aS)-2,2-ditert-butyl-8-ethenoxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline
CID 44235847
D-arabino-Hex-1-enitol, 1,5-anhydro-2-deoxy-6-O-[(1,1-dimethylethyl)dimethylsilyl]-, 3,4-diacetate
CID 11405211
[(2R,3S,4R)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 10450206
[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate
CID 11348035
3,4-Di-O-acetyl-6-O-(triisopropylsilyl)-D-glucal
CID 11731809
[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3,4-dihydro-2H-pyran-3-yl] acetate
CID 91434141
[(2S,4S)-2-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate
CID 102190482
[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate
CID 134875305
(5R,6R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-ethenyl-1,4-dioxan-2-one
CID 134964716
[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 2,2-dimethylpropanoate
CID 135033709

Frequently Asked Questions

What is the IUPAC name of (2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl) acetate?
The IUPAC name of (2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl) acetate (CID 72811302) is (2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl) acetate.
What is the SMILES notation for (2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl) acetate?
The canonical SMILES for (2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl) acetate is CC(=O)OC1C=COC2CO[Si](C(C)(C)C)(C(C)(C)C)OC12.
What is the InChIKey of (2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl) acetate?
The InChIKey is WXINOKCQXHFVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5Si/c1-11(17)20-12-8-9-18-13-10-19-22(15(2,3)4,16(5,6)7)21-14(12)13/h8-9,12-14H,10H2,1-7H3.
What are the key properties of (2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl) acetate?
(2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl) acetate has a molecular weight of 328.48 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl) acetate is sourced from PubChem (CID 72811302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).