[(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

C31H54O7Si2 — CID 102506254

IUPAC[(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
SMILESCC(C)[Si](O[C@@H]1C=C(C2=C[C@@H]3O[C@H]2CC32OCCO2)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/C31H54O7Si2/c1-19(2)39(20(3)4,21(5)6)37-24-16-23(22-15-27-31(17-25(22)36-27)32-13-14-33-31)35-26-18-34-40(29(7,8)9,30(10,11)12)38-28(24)26/h15-16,19-21,24-28H,13-14,17-18H2,1-12H3/t24-,25+,26-,27+,28+/m1/s1
InChIKeyDOVRATLIJUQMRC-VFHRMQJUSA-N
MW594.94 g/mol
LogP7.13
Rot. Bonds6

About [(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

[(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 (PubChem CID 102506254) has the molecular formula C31H54O7Si2 and a molecular weight of 594.94 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102506254
Molecular FormulaC31H54O7Si2
Molecular Weight594.94 g/mol
Exact Mass594.34
IUPAC Name[(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
SMILESCC(C)[Si](O[C@@H]1C=C(C2=C[C@@H]3O[C@H]2CC32OCCO2)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/C31H54O7Si2/c1-19(2)39(20(3)4,21(5)6)37-24-16-23(22-15-27-31(17-25(22)36-27)32-13-14-33-31)35-26-18-34-40(29(7,8)9,30(10,11)12)38-28(24)26/h15-16,19-21,24-28H,13-14,17-18H2,1-12H3/t24-,25+,26-,27+,28+/m1/s1
InChIKeyDOVRATLIJUQMRC-VFHRMQJUSA-N
XLogP7.13
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.94
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)[Si](O[C@@H]1C=C(C2=C[C@@H]3O[C@H]2CC32OCCO2)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-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?
The InChIKey is DOVRATLIJUQMRC-VFHRMQJUSA-N. The full InChI is InChI=1S/C31H54O7Si2/c1-19(2)39(20(3)4,21(5)6)37-24-16-23(22-15-27-31(17-25(22)36-27)32-13-14-33-31)35-26-18-34-40(29(7,8)9,30(10,11)12)38-28(24)26/h15-16,19-21,24-28H,13-14,17-18H2,1-12H3/t24-,25+,26-,27+,28+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 594.94 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102506254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).