3-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]prop-1-ynyl-trimethylsilane

C25H40O2Si — CID 59301098

IUPAC3-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]prop-1-ynyl-trimethylsilane
SMILESCC1(C)[C@@H]2CC[C@@]3(CC#C[Si](C)(C)C)CCCC=C3[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C25H40O2Si/c1-22(2)20-11-14-24(13-9-19-28(4,5)6)12-8-7-10-21(24)23(20,3)15-16-25(22)26-17-18-27-25/h10,20H,7-8,11-18H2,1-6H3/t20-,23-,24-/m0/s1
InChIKeyJTSQWRWUPSOCNZ-OYDLWJJNSA-N
MW400.68 g/mol
LogP6.33
Rot. Bonds1

About 3-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]prop-1-ynyl-trimethylsilane

3-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]prop-1-ynyl-trimethylsilane (PubChem CID 59301098) has the molecular formula C25H40O2Si and a molecular weight of 400.68 g/mol. Its IUPAC name is 3-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]prop-1-ynyl-trimethylsilane.

Molecular Properties

Compound Name3-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]prop-1-ynyl-trimethylsilane
PubChem CID59301098
Molecular FormulaC25H40O2Si
Molecular Weight400.68 g/mol
Exact Mass400.28
IUPAC Name3-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]prop-1-ynyl-trimethylsilane
SMILESCC1(C)[C@@H]2CC[C@@]3(CC#C[Si](C)(C)C)CCCC=C3[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C25H40O2Si/c1-22(2)20-11-14-24(13-9-19-28(4,5)6)12-8-7-10-21(24)23(20,3)15-16-25(22)26-17-18-27-25/h10,20H,7-8,11-18H2,1-6H3/t20-,23-,24-/m0/s1
InChIKeyJTSQWRWUPSOCNZ-OYDLWJJNSA-N
XLogP6.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.68
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]prop-1-ynyl-trimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]prop-1-ynyl-trimethylsilane?
The IUPAC name of 3-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]prop-1-ynyl-trimethylsilane (CID 59301098) is 3-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]prop-1-ynyl-trimethylsilane.
What is the SMILES notation for 3-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]prop-1-ynyl-trimethylsilane?
The canonical SMILES for 3-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]prop-1-ynyl-trimethylsilane is CC1(C)[C@@H]2CC[C@@]3(CC#C[Si](C)(C)C)CCCC=C3[C@@]2(C)CCC12OCCO2.
What is the InChIKey of 3-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]prop-1-ynyl-trimethylsilane?
The InChIKey is JTSQWRWUPSOCNZ-OYDLWJJNSA-N. The full InChI is InChI=1S/C25H40O2Si/c1-22(2)20-11-14-24(13-9-19-28(4,5)6)12-8-7-10-21(24)23(20,3)15-16-25(22)26-17-18-27-25/h10,20H,7-8,11-18H2,1-6H3/t20-,23-,24-/m0/s1.
What are the key properties of 3-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]prop-1-ynyl-trimethylsilane?
3-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]prop-1-ynyl-trimethylsilane has a molecular weight of 400.68 g/mol, XLogP of 6.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]prop-1-ynyl-trimethylsilane is sourced from PubChem (CID 59301098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).