(1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C15H28O2Si — CID 45276312

IUPAC(1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESC[C@H]1C(=O)C[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]21
InChIInChI=1S/C15H28O2Si/c1-10-13-9-12(7-11(13)8-14(10)16)17-18(5,6)15(2,3)4/h10-13H,7-9H2,1-6H3/t10-,11+,12+,13-/m1/s1
InChIKeyHBCYBKWALVXUFP-MROQNXINSA-N
MW268.47 g/mol
LogP4.01
Rot. Bonds2

About (1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 45276312) has the molecular formula C15H28O2Si and a molecular weight of 268.47 g/mol. Its IUPAC name is (1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID45276312
Molecular FormulaC15H28O2Si
Molecular Weight268.47 g/mol
Exact Mass268.19
IUPAC Name(1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESC[C@H]1C(=O)C[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]21
InChIInChI=1S/C15H28O2Si/c1-10-13-9-12(7-11(13)8-14(10)16)17-18(5,6)15(2,3)4/h10-13H,7-9H2,1-6H3/t10-,11+,12+,13-/m1/s1
InChIKeyHBCYBKWALVXUFP-MROQNXINSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 54.01
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 (1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 45276312) is (1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is C[C@H]1C(=O)C[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]21.
What is the InChIKey of (1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is HBCYBKWALVXUFP-MROQNXINSA-N. The full InChI is InChI=1S/C15H28O2Si/c1-10-13-9-12(7-11(13)8-14(10)16)17-18(5,6)15(2,3)4/h10-13H,7-9H2,1-6H3/t10-,11+,12+,13-/m1/s1.
What are the key properties of (1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 268.47 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 45276312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).