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

C14H26O2Si — CID 166444869

IUPAC(3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2C(=O)CC[C@@H]12
InChIInChI=1S/C14H26O2Si/c1-14(2,3)17(4,5)16-13-9-7-10-11(13)6-8-12(10)15/h10-11,13H,6-9H2,1-5H3/t10-,11-,13+/m1/s1
InChIKeyWDYWEPCZPSQRHY-WZRBSPASSA-N
MW254.45 g/mol
LogP3.77
Rot. Bonds2

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

(3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (PubChem CID 166444869) has the molecular formula C14H26O2Si and a molecular weight of 254.45 g/mol. Its IUPAC name is (3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
PubChem CID166444869
Molecular FormulaC14H26O2Si
Molecular Weight254.45 g/mol
Exact Mass254.17
IUPAC Name(3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2C(=O)CC[C@@H]12
InChIInChI=1S/C14H26O2Si/c1-14(2,3)17(4,5)16-13-9-7-10-11(13)6-8-12(10)15/h10-11,13H,6-9H2,1-5H3/t10-,11-,13+/m1/s1
InChIKeyWDYWEPCZPSQRHY-WZRBSPASSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.45
LogP ≤ 53.77
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 (3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The IUPAC name of (3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (CID 166444869) is (3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.
What is the SMILES notation for (3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The canonical SMILES for (3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2C(=O)CC[C@@H]12.
What is the InChIKey of (3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The InChIKey is WDYWEPCZPSQRHY-WZRBSPASSA-N. The full InChI is InChI=1S/C14H26O2Si/c1-14(2,3)17(4,5)16-13-9-7-10-11(13)6-8-12(10)15/h10-11,13H,6-9H2,1-5H3/t10-,11-,13+/m1/s1.
What are the key properties of (3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
(3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one has a molecular weight of 254.45 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is sourced from PubChem (CID 166444869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).