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

C14H26O2Si — CID 13041835

IUPAC(3aS,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC(C)(C)[Si](C)(C)OC1C[C@H]2CC(=O)C[C@H]2C1
InChIInChI=1S/C14H26O2Si/c1-14(2,3)17(4,5)16-13-8-10-6-12(15)7-11(10)9-13/h10-11,13H,6-9H2,1-5H3/t10-,11+,13?
InChIKeyUGHBMVYBUCWLGZ-QYJAPNMZSA-N
MW254.45 g/mol
LogP3.77
Rot. Bonds2

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

(3aS,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 13041835) has the molecular formula C14H26O2Si and a molecular weight of 254.45 g/mol. Its IUPAC name is (3aS,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aS,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID13041835
Molecular FormulaC14H26O2Si
Molecular Weight254.45 g/mol
Exact Mass254.17
IUPAC Name(3aS,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC(C)(C)[Si](C)(C)OC1C[C@H]2CC(=O)C[C@H]2C1
InChIInChI=1S/C14H26O2Si/c1-14(2,3)17(4,5)16-13-8-10-6-12(15)7-11(10)9-13/h10-11,13H,6-9H2,1-5H3/t10-,11+,13?
InChIKeyUGHBMVYBUCWLGZ-QYJAPNMZSA-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 (3aS,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aS,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 13041835) is (3aS,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aS,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aS,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is CC(C)(C)[Si](C)(C)OC1C[C@H]2CC(=O)C[C@H]2C1.
What is the InChIKey of (3aS,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is UGHBMVYBUCWLGZ-QYJAPNMZSA-N. The full InChI is InChI=1S/C14H26O2Si/c1-14(2,3)17(4,5)16-13-8-10-6-12(15)7-11(10)9-13/h10-11,13H,6-9H2,1-5H3/t10-,11+,13?.
What are the key properties of (3aS,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aS,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-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 (3aS,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 13041835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).