[(E)-2-[(3aS,5S,6R,9bS)-5-(methoxymethoxy)-3a,6-dimethylspiro[1,2,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]ethenoxy]-tert-butyl-diphenylsilane

C37H50O5Si — CID 11135782

IUPAC[(E)-2-[(3aS,5S,6R,9bS)-5-(methoxymethoxy)-3a,6-dimethylspiro[1,2,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]ethenoxy]-tert-butyl-diphenylsilane
SMILESCOCO[C@H]1C[C@@]2(C)[C@@H](CCC23OCCO3)C2=C1[C@@](C)(/C=C/O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCC2
InChIInChI=1S/C37H50O5Si/c1-34(2,3)43(28-14-9-7-10-15-28,29-16-11-8-12-17-29)42-23-22-35(4)20-13-18-30-31-19-21-37(40-24-25-41-37)36(31,5)26-32(33(30)35)39-27-38-6/h7-12,14-17,22-23,31-32H,13,18-21,24-27H2,1-6H3/b23-22+/t31-,32-,35+,36-/m0/s1
InChIKeyOTZYIVQWKHHTRR-ZAKNJLHKSA-N
MW602.89 g/mol
LogP7.12
Rot. Bonds8

About [(E)-2-[(3aS,5S,6R,9bS)-5-(methoxymethoxy)-3a,6-dimethylspiro[1,2,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]ethenoxy]-tert-butyl-diphenylsilane

[(E)-2-[(3aS,5S,6R,9bS)-5-(methoxymethoxy)-3a,6-dimethylspiro[1,2,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]ethenoxy]-tert-butyl-diphenylsilane (PubChem CID 11135782) has the molecular formula C37H50O5Si and a molecular weight of 602.89 g/mol. Its IUPAC name is [(E)-2-[(3aS,5S,6R,9bS)-5-(methoxymethoxy)-3a,6-dimethylspiro[1,2,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]ethenoxy]-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(E)-2-[(3aS,5S,6R,9bS)-5-(methoxymethoxy)-3a,6-dimethylspiro[1,2,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]ethenoxy]-tert-butyl-diphenylsilane
PubChem CID11135782
Molecular FormulaC37H50O5Si
Molecular Weight602.89 g/mol
Exact Mass602.34
IUPAC Name[(E)-2-[(3aS,5S,6R,9bS)-5-(methoxymethoxy)-3a,6-dimethylspiro[1,2,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]ethenoxy]-tert-butyl-diphenylsilane
SMILESCOCO[C@H]1C[C@@]2(C)[C@@H](CCC23OCCO3)C2=C1[C@@](C)(/C=C/O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCC2
InChIInChI=1S/C37H50O5Si/c1-34(2,3)43(28-14-9-7-10-15-28,29-16-11-8-12-17-29)42-23-22-35(4)20-13-18-30-31-19-21-37(40-24-25-41-37)36(31,5)26-32(33(30)35)39-27-38-6/h7-12,14-17,22-23,31-32H,13,18-21,24-27H2,1-6H3/b23-22+/t31-,32-,35+,36-/m0/s1
InChIKeyOTZYIVQWKHHTRR-ZAKNJLHKSA-N
XLogP7.12
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.89
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E)-2-[(3aS,5S,6R,9bS)-5-(methoxymethoxy)-3a,6-dimethylspiro[1,2,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]ethenoxy]-tert-butyl-diphenylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(3aS,5S,6R,9bS)-5-(methoxymethoxy)-3a,6-dimethylspiro[1,2,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]ethenoxy]-tert-butyl-diphenylsilane?
The IUPAC name of [(E)-2-[(3aS,5S,6R,9bS)-5-(methoxymethoxy)-3a,6-dimethylspiro[1,2,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]ethenoxy]-tert-butyl-diphenylsilane (CID 11135782) is [(E)-2-[(3aS,5S,6R,9bS)-5-(methoxymethoxy)-3a,6-dimethylspiro[1,2,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]ethenoxy]-tert-butyl-diphenylsilane.
What is the SMILES notation for [(E)-2-[(3aS,5S,6R,9bS)-5-(methoxymethoxy)-3a,6-dimethylspiro[1,2,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]ethenoxy]-tert-butyl-diphenylsilane?
The canonical SMILES for [(E)-2-[(3aS,5S,6R,9bS)-5-(methoxymethoxy)-3a,6-dimethylspiro[1,2,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]ethenoxy]-tert-butyl-diphenylsilane is COCO[C@H]1C[C@@]2(C)[C@@H](CCC23OCCO3)C2=C1[C@@](C)(/C=C/O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCC2.
What is the InChIKey of [(E)-2-[(3aS,5S,6R,9bS)-5-(methoxymethoxy)-3a,6-dimethylspiro[1,2,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]ethenoxy]-tert-butyl-diphenylsilane?
The InChIKey is OTZYIVQWKHHTRR-ZAKNJLHKSA-N. The full InChI is InChI=1S/C37H50O5Si/c1-34(2,3)43(28-14-9-7-10-15-28,29-16-11-8-12-17-29)42-23-22-35(4)20-13-18-30-31-19-21-37(40-24-25-41-37)36(31,5)26-32(33(30)35)39-27-38-6/h7-12,14-17,22-23,31-32H,13,18-21,24-27H2,1-6H3/b23-22+/t31-,32-,35+,36-/m0/s1.
What are the key properties of [(E)-2-[(3aS,5S,6R,9bS)-5-(methoxymethoxy)-3a,6-dimethylspiro[1,2,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]ethenoxy]-tert-butyl-diphenylsilane?
[(E)-2-[(3aS,5S,6R,9bS)-5-(methoxymethoxy)-3a,6-dimethylspiro[1,2,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]ethenoxy]-tert-butyl-diphenylsilane has a molecular weight of 602.89 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(3aS,5S,6R,9bS)-5-(methoxymethoxy)-3a,6-dimethylspiro[1,2,4,5,7,8,9,9b-octahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]ethenoxy]-tert-butyl-diphenylsilane is sourced from PubChem (CID 11135782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).