[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-[(1S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-2-en-2-yl]methanone

C37H58O8Si2 — CID 134882795

IUPAC[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-[(1S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-2-en-2-yl]methanone
SMILESCC(C)[Si](O[C@@H]1C=C(C(=O)C2=C[C@@H](OCc3ccccc3)[C@@H]3OC[C@H]2O3)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]12)(C(C)C)C(C)C
InChIInChI=1S/C37H58O8Si2/c1-23(2)46(24(3)4,25(5)6)44-29-19-28(42-32-22-41-47(36(7,8)9,37(10,11)12)45-34(29)32)33(38)27-18-30(35-40-21-31(27)43-35)39-20-26-16-14-13-15-17-26/h13-19,23-25,29-32,34-35H,20-22H2,1-12H3/t29-,30-,31-,32-,34+,35-/m1/s1
InChIKeyFEJAPOCHEYYNDT-RUPDFSRRSA-N
MW687.04 g/mol
LogP8.12
Rot. Bonds10

About [(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-[(1S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-2-en-2-yl]methanone

[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-[(1S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-2-en-2-yl]methanone (PubChem CID 134882795) has the molecular formula C37H58O8Si2 and a molecular weight of 687.04 g/mol. Its IUPAC name is [(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-[(1S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-2-en-2-yl]methanone.

Molecular Properties

Compound Name[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-[(1S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-2-en-2-yl]methanone
PubChem CID134882795
Molecular FormulaC37H58O8Si2
Molecular Weight687.04 g/mol
Exact Mass686.37
IUPAC Name[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-[(1S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-2-en-2-yl]methanone
SMILESCC(C)[Si](O[C@@H]1C=C(C(=O)C2=C[C@@H](OCc3ccccc3)[C@@H]3OC[C@H]2O3)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]12)(C(C)C)C(C)C
InChIInChI=1S/C37H58O8Si2/c1-23(2)46(24(3)4,25(5)6)44-29-19-28(42-32-22-41-47(36(7,8)9,37(10,11)12)45-34(29)32)33(38)27-18-30(35-40-21-31(27)43-35)39-20-26-16-14-13-15-17-26/h13-19,23-25,29-32,34-35H,20-22H2,1-12H3/t29-,30-,31-,32-,34+,35-/m1/s1
InChIKeyFEJAPOCHEYYNDT-RUPDFSRRSA-N
XLogP8.12
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.04
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-[(1S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-2-en-2-yl]methanone with MolForge

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Related Compounds

[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-[(1S,2S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]methanone
CID 134882796
ethyl (1R,3S,5S,6R,7S)-9,9-ditert-butyl-6-phenylmethoxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 11397088
[(4aR,8R,8aR)-2,2-ditert-butyl-6-[(1'S,4'S)-spiro[1,3-dioxolane-2,5'-7-oxabicyclo[2.2.1]hept-2-ene]-2'-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane
CID 102506254
1-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-3-benzoylpyrimidine-2,4-dione
CID 13009885
[(2R,3S,4S,5R,6R)-2-[[(4aR,6S,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxymethyl]-4,5-dibenzoyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methoxy]oxan-3-yl] benzoate
CID 102596302
N-[2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 135067404
benzyl (1R,3R,8R,9S,10R,15S)-6,6-ditert-butyl-9-hydroxy-13-oxo-2,5,7,18-tetraoxa-11-thia-14-aza-6-silatetracyclo[8.8.0.03,8.012,17]octadec-12(17)-ene-15-carboxylate
CID 102418461
2-phenylmethoxy-4-tri(propan-2-yl)silyloxycyclopentan-1-ol
CID 169088344
(4aR,6R,7S,8R,8aR)-2,2-ditert-butyl-6-[4-chloro-5-[(4-ethylphenyl)methyl]thiophen-2-yl]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol
CID 72696239
[(4aR,6R,7R,7aR)-2,2-ditert-butyl-6-[2-oxo-4-[[2-tri(propan-2-yl)silyloxyphenyl]methoxycarbonylamino]pyrimidin-1-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxymethyl 2,2-dimethylpropanoate
CID 53387925
[(1R,4R,5R,6S,7R)-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate
CID 154033717
[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-phosphonooxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] 2,2-dimethylpropanoate
CID 69336760

Frequently Asked Questions

What is the IUPAC name of [(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-[(1S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-2-en-2-yl]methanone?
The IUPAC name of [(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-[(1S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-2-en-2-yl]methanone (CID 134882795) is [(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-[(1S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-2-en-2-yl]methanone.
What is the SMILES notation for [(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-[(1S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-2-en-2-yl]methanone?
The canonical SMILES for [(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-[(1S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-2-en-2-yl]methanone is CC(C)[Si](O[C@@H]1C=C(C(=O)C2=C[C@@H](OCc3ccccc3)[C@@H]3OC[C@H]2O3)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]12)(C(C)C)C(C)C.
What is the InChIKey of [(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-[(1S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-2-en-2-yl]methanone?
The InChIKey is FEJAPOCHEYYNDT-RUPDFSRRSA-N. The full InChI is InChI=1S/C37H58O8Si2/c1-23(2)46(24(3)4,25(5)6)44-29-19-28(42-32-22-41-47(36(7,8)9,37(10,11)12)45-34(29)32)33(38)27-18-30(35-40-21-31(27)43-35)39-20-26-16-14-13-15-17-26/h13-19,23-25,29-32,34-35H,20-22H2,1-12H3/t29-,30-,31-,32-,34+,35-/m1/s1.
What are the key properties of [(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-[(1S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-2-en-2-yl]methanone?
[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-[(1S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-2-en-2-yl]methanone has a molecular weight of 687.04 g/mol, XLogP of 8.12, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-[(1S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-2-en-2-yl]methanone is sourced from PubChem (CID 134882795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).