(7S,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-1,2,5,6,7,7a-hexahydroinden-4-one

C25H30O2Si — CID 135046196

IUPAC(7S,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-1,2,5,6,7,7a-hexahydroinden-4-one
SMILESCC(C)(C)[Si](O[C@H]1CCC(=O)C2=CCC[C@@H]21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H30O2Si/c1-25(2,3)28(19-11-6-4-7-12-19,20-13-8-5-9-14-20)27-24-18-17-23(26)21-15-10-16-22(21)24/h4-9,11-15,22,24H,10,16-18H2,1-3H3/t22-,24-/m0/s1
InChIKeyKHPINHXVKCWWJQ-UPVQGACJSA-N
MW390.60 g/mol
LogP4.63
Rot. Bonds4

About (7S,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-1,2,5,6,7,7a-hexahydroinden-4-one

(7S,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-1,2,5,6,7,7a-hexahydroinden-4-one (PubChem CID 135046196) has the molecular formula C25H30O2Si and a molecular weight of 390.60 g/mol. Its IUPAC name is (7S,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-1,2,5,6,7,7a-hexahydroinden-4-one.

Molecular Properties

Compound Name(7S,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-1,2,5,6,7,7a-hexahydroinden-4-one
PubChem CID135046196
Molecular FormulaC25H30O2Si
Molecular Weight390.60 g/mol
Exact Mass390.20
IUPAC Name(7S,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-1,2,5,6,7,7a-hexahydroinden-4-one
SMILESCC(C)(C)[Si](O[C@H]1CCC(=O)C2=CCC[C@@H]21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H30O2Si/c1-25(2,3)28(19-11-6-4-7-12-19,20-13-8-5-9-14-20)27-24-18-17-23(26)21-15-10-16-22(21)24/h4-9,11-15,22,24H,10,16-18H2,1-3H3/t22-,24-/m0/s1
InChIKeyKHPINHXVKCWWJQ-UPVQGACJSA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.60
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-1,2,5,6,7,7a-hexahydroinden-4-one?
The IUPAC name of (7S,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-1,2,5,6,7,7a-hexahydroinden-4-one (CID 135046196) is (7S,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-1,2,5,6,7,7a-hexahydroinden-4-one.
What is the SMILES notation for (7S,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-1,2,5,6,7,7a-hexahydroinden-4-one?
The canonical SMILES for (7S,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-1,2,5,6,7,7a-hexahydroinden-4-one is CC(C)(C)[Si](O[C@H]1CCC(=O)C2=CCC[C@@H]21)(c1ccccc1)c1ccccc1.
What is the InChIKey of (7S,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-1,2,5,6,7,7a-hexahydroinden-4-one?
The InChIKey is KHPINHXVKCWWJQ-UPVQGACJSA-N. The full InChI is InChI=1S/C25H30O2Si/c1-25(2,3)28(19-11-6-4-7-12-19,20-13-8-5-9-14-20)27-24-18-17-23(26)21-15-10-16-22(21)24/h4-9,11-15,22,24H,10,16-18H2,1-3H3/t22-,24-/m0/s1.
What are the key properties of (7S,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-1,2,5,6,7,7a-hexahydroinden-4-one?
(7S,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-1,2,5,6,7,7a-hexahydroinden-4-one has a molecular weight of 390.60 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-1,2,5,6,7,7a-hexahydroinden-4-one is sourced from PubChem (CID 135046196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).