[(1'S,2'R,3'aR,6'aS)-5,5-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methoxy-tert-butyl-diphenylsilane

C35H50O5Si — CID 15745517

IUPAC[(1'S,2'R,3'aR,6'aS)-5,5-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methoxy-tert-butyl-diphenylsilane
SMILESCC1(C)COC2(C[C@H]3C[C@@H](OC4CCCCO4)[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H]3C2)OC1
InChIInChI=1S/C35H50O5Si/c1-33(2,3)41(27-14-8-6-9-15-27,28-16-10-7-11-17-28)39-23-30-29-22-35(37-24-34(4,5)25-38-35)21-26(29)20-31(30)40-32-18-12-13-19-36-32/h6-11,14-17,26,29-32H,12-13,18-25H2,1-5H3/t26-,29+,30-,31-,32?/m1/s1
InChIKeyCSZHCDCMMJFVET-KICRBXCUSA-N
MW578.87 g/mol
LogP6.29
Rot. Bonds7

About [(1'S,2'R,3'aR,6'aS)-5,5-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methoxy-tert-butyl-diphenylsilane

[(1'S,2'R,3'aR,6'aS)-5,5-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 15745517) has the molecular formula C35H50O5Si and a molecular weight of 578.87 g/mol. Its IUPAC name is [(1'S,2'R,3'aR,6'aS)-5,5-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(1'S,2'R,3'aR,6'aS)-5,5-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methoxy-tert-butyl-diphenylsilane
PubChem CID15745517
Molecular FormulaC35H50O5Si
Molecular Weight578.87 g/mol
Exact Mass578.34
IUPAC Name[(1'S,2'R,3'aR,6'aS)-5,5-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methoxy-tert-butyl-diphenylsilane
SMILESCC1(C)COC2(C[C@H]3C[C@@H](OC4CCCCO4)[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H]3C2)OC1
InChIInChI=1S/C35H50O5Si/c1-33(2,3)41(27-14-8-6-9-15-27,28-16-10-7-11-17-28)39-23-30-29-22-35(37-24-34(4,5)25-38-35)21-26(29)20-31(30)40-32-18-12-13-19-36-32/h6-11,14-17,26,29-32H,12-13,18-25H2,1-5H3/t26-,29+,30-,31-,32?/m1/s1
InChIKeyCSZHCDCMMJFVET-KICRBXCUSA-N
XLogP6.29
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.87
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1'S,2'R,3'aR,6'aS)-5,5-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methoxy-tert-butyl-diphenylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1'S,2'R,3'aR,6'aS)-5,5-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methoxy-tert-butyl-diphenylsilane?
The IUPAC name of [(1'S,2'R,3'aR,6'aS)-5,5-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methoxy-tert-butyl-diphenylsilane (CID 15745517) is [(1'S,2'R,3'aR,6'aS)-5,5-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(1'S,2'R,3'aR,6'aS)-5,5-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methoxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(1'S,2'R,3'aR,6'aS)-5,5-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methoxy-tert-butyl-diphenylsilane is CC1(C)COC2(C[C@H]3C[C@@H](OC4CCCCO4)[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H]3C2)OC1.
What is the InChIKey of [(1'S,2'R,3'aR,6'aS)-5,5-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methoxy-tert-butyl-diphenylsilane?
The InChIKey is CSZHCDCMMJFVET-KICRBXCUSA-N. The full InChI is InChI=1S/C35H50O5Si/c1-33(2,3)41(27-14-8-6-9-15-27,28-16-10-7-11-17-28)39-23-30-29-22-35(37-24-34(4,5)25-38-35)21-26(29)20-31(30)40-32-18-12-13-19-36-32/h6-11,14-17,26,29-32H,12-13,18-25H2,1-5H3/t26-,29+,30-,31-,32?/m1/s1.
What are the key properties of [(1'S,2'R,3'aR,6'aS)-5,5-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methoxy-tert-butyl-diphenylsilane?
[(1'S,2'R,3'aR,6'aS)-5,5-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 578.87 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'S,2'R,3'aR,6'aS)-5,5-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 15745517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).