[(4'aR,4'bS)-4'a,4'b-dimethylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-yl]oxy-trimethylsilane

C21H34O3Si — CID 134900470

IUPAC[(4'aR,4'bS)-4'a,4'b-dimethylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-yl]oxy-trimethylsilane
SMILESC[C@]12CCC3(CC1=CCC1CCC(O[Si](C)(C)C)=C[C@@]12C)OCCO3
InChIInChI=1S/C21H34O3Si/c1-19-10-11-21(22-12-13-23-21)14-17(19)7-6-16-8-9-18(15-20(16,19)2)24-25(3,4)5/h7,15-16H,6,8-14H2,1-5H3/t16?,19-,20-/m0/s1
InChIKeyOJWNSZHNUCYGSG-RFFXKOPCSA-N
MW362.59 g/mol
LogP5.40
Rot. Bonds2

About [(4'aR,4'bS)-4'a,4'b-dimethylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-yl]oxy-trimethylsilane

[(4'aR,4'bS)-4'a,4'b-dimethylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-yl]oxy-trimethylsilane (PubChem CID 134900470) has the molecular formula C21H34O3Si and a molecular weight of 362.59 g/mol. Its IUPAC name is [(4'aR,4'bS)-4'a,4'b-dimethylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(4'aR,4'bS)-4'a,4'b-dimethylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-yl]oxy-trimethylsilane
PubChem CID134900470
Molecular FormulaC21H34O3Si
Molecular Weight362.59 g/mol
Exact Mass362.23
IUPAC Name[(4'aR,4'bS)-4'a,4'b-dimethylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-yl]oxy-trimethylsilane
SMILESC[C@]12CCC3(CC1=CCC1CCC(O[Si](C)(C)C)=C[C@@]12C)OCCO3
InChIInChI=1S/C21H34O3Si/c1-19-10-11-21(22-12-13-23-21)14-17(19)7-6-16-8-9-18(15-20(16,19)2)24-25(3,4)5/h7,15-16H,6,8-14H2,1-5H3/t16?,19-,20-/m0/s1
InChIKeyOJWNSZHNUCYGSG-RFFXKOPCSA-N
XLogP5.40
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.59
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4'aR,4'bS)-4'a,4'b-dimethylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-yl]oxy-trimethylsilane?
The IUPAC name of [(4'aR,4'bS)-4'a,4'b-dimethylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-yl]oxy-trimethylsilane (CID 134900470) is [(4'aR,4'bS)-4'a,4'b-dimethylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-yl]oxy-trimethylsilane.
What is the SMILES notation for [(4'aR,4'bS)-4'a,4'b-dimethylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-yl]oxy-trimethylsilane?
The canonical SMILES for [(4'aR,4'bS)-4'a,4'b-dimethylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-yl]oxy-trimethylsilane is C[C@]12CCC3(CC1=CCC1CCC(O[Si](C)(C)C)=C[C@@]12C)OCCO3.
What is the InChIKey of [(4'aR,4'bS)-4'a,4'b-dimethylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-yl]oxy-trimethylsilane?
The InChIKey is OJWNSZHNUCYGSG-RFFXKOPCSA-N. The full InChI is InChI=1S/C21H34O3Si/c1-19-10-11-21(22-12-13-23-21)14-17(19)7-6-16-8-9-18(15-20(16,19)2)24-25(3,4)5/h7,15-16H,6,8-14H2,1-5H3/t16?,19-,20-/m0/s1.
What are the key properties of [(4'aR,4'bS)-4'a,4'b-dimethylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-yl]oxy-trimethylsilane?
[(4'aR,4'bS)-4'a,4'b-dimethylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-yl]oxy-trimethylsilane has a molecular weight of 362.59 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4'aR,4'bS)-4'a,4'b-dimethylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-yl]oxy-trimethylsilane is sourced from PubChem (CID 134900470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).