(1S,3aR)-1,7a-dimethyl-1-(4-trimethylsilylbuta-1,3-diynyl)-2,3,3a,5,6,7-hexahydroinden-4-one

C18H26OSi — CID 142600854

IUPAC(1S,3aR)-1,7a-dimethyl-1-(4-trimethylsilylbuta-1,3-diynyl)-2,3,3a,5,6,7-hexahydroinden-4-one
SMILESCC12CCCC(=O)[C@@H]1CC[C@]2(C)C#CC#C[Si](C)(C)C
InChIInChI=1S/C18H26OSi/c1-17(11-6-7-14-20(3,4)5)13-10-15-16(19)9-8-12-18(15,17)2/h15H,8-10,12-13H2,1-5H3/t15-,17-,18?/m0/s1
InChIKeyRRIIHUYYTDFEIZ-LUIZSJORSA-N
MW286.49 g/mol
LogP4.05
Rot. Bonds

About (1S,3aR)-1,7a-dimethyl-1-(4-trimethylsilylbuta-1,3-diynyl)-2,3,3a,5,6,7-hexahydroinden-4-one

(1S,3aR)-1,7a-dimethyl-1-(4-trimethylsilylbuta-1,3-diynyl)-2,3,3a,5,6,7-hexahydroinden-4-one (PubChem CID 142600854) has the molecular formula C18H26OSi and a molecular weight of 286.49 g/mol. Its IUPAC name is (1S,3aR)-1,7a-dimethyl-1-(4-trimethylsilylbuta-1,3-diynyl)-2,3,3a,5,6,7-hexahydroinden-4-one.

Molecular Properties

Compound Name(1S,3aR)-1,7a-dimethyl-1-(4-trimethylsilylbuta-1,3-diynyl)-2,3,3a,5,6,7-hexahydroinden-4-one
PubChem CID142600854
Molecular FormulaC18H26OSi
Molecular Weight286.49 g/mol
Exact Mass286.18
IUPAC Name(1S,3aR)-1,7a-dimethyl-1-(4-trimethylsilylbuta-1,3-diynyl)-2,3,3a,5,6,7-hexahydroinden-4-one
SMILESCC12CCCC(=O)[C@@H]1CC[C@]2(C)C#CC#C[Si](C)(C)C
InChIInChI=1S/C18H26OSi/c1-17(11-6-7-14-20(3,4)5)13-10-15-16(19)9-8-12-18(15,17)2/h15H,8-10,12-13H2,1-5H3/t15-,17-,18?/m0/s1
InChIKeyRRIIHUYYTDFEIZ-LUIZSJORSA-N
XLogP4.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR)-1,7a-dimethyl-1-(4-trimethylsilylbuta-1,3-diynyl)-2,3,3a,5,6,7-hexahydroinden-4-one?
The IUPAC name of (1S,3aR)-1,7a-dimethyl-1-(4-trimethylsilylbuta-1,3-diynyl)-2,3,3a,5,6,7-hexahydroinden-4-one (CID 142600854) is (1S,3aR)-1,7a-dimethyl-1-(4-trimethylsilylbuta-1,3-diynyl)-2,3,3a,5,6,7-hexahydroinden-4-one.
What is the SMILES notation for (1S,3aR)-1,7a-dimethyl-1-(4-trimethylsilylbuta-1,3-diynyl)-2,3,3a,5,6,7-hexahydroinden-4-one?
The canonical SMILES for (1S,3aR)-1,7a-dimethyl-1-(4-trimethylsilylbuta-1,3-diynyl)-2,3,3a,5,6,7-hexahydroinden-4-one is CC12CCCC(=O)[C@@H]1CC[C@]2(C)C#CC#C[Si](C)(C)C.
What is the InChIKey of (1S,3aR)-1,7a-dimethyl-1-(4-trimethylsilylbuta-1,3-diynyl)-2,3,3a,5,6,7-hexahydroinden-4-one?
The InChIKey is RRIIHUYYTDFEIZ-LUIZSJORSA-N. The full InChI is InChI=1S/C18H26OSi/c1-17(11-6-7-14-20(3,4)5)13-10-15-16(19)9-8-12-18(15,17)2/h15H,8-10,12-13H2,1-5H3/t15-,17-,18?/m0/s1.
What are the key properties of (1S,3aR)-1,7a-dimethyl-1-(4-trimethylsilylbuta-1,3-diynyl)-2,3,3a,5,6,7-hexahydroinden-4-one?
(1S,3aR)-1,7a-dimethyl-1-(4-trimethylsilylbuta-1,3-diynyl)-2,3,3a,5,6,7-hexahydroinden-4-one has a molecular weight of 286.49 g/mol, XLogP of 4.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR)-1,7a-dimethyl-1-(4-trimethylsilylbuta-1,3-diynyl)-2,3,3a,5,6,7-hexahydroinden-4-one is sourced from PubChem (CID 142600854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).