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

C15H28O3Si — CID 11087336

IUPAC(3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1O
InChIInChI=1S/C15H28O3Si/c1-15(2,3)19(4,5)18-9-13-12-8-11(16)6-10(12)7-14(13)17/h10,12-14,17H,6-9H2,1-5H3/t10-,12-,13+,14+/m0/s1
InChIKeyLJESULFGNUECSG-SCUASFONSA-N
MW284.47 g/mol
LogP2.98
Rot. Bonds3

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

(3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 11087336) has the molecular formula C15H28O3Si and a molecular weight of 284.47 g/mol. Its IUPAC name is (3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID11087336
Molecular FormulaC15H28O3Si
Molecular Weight284.47 g/mol
Exact Mass284.18
IUPAC Name(3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1O
InChIInChI=1S/C15H28O3Si/c1-15(2,3)19(4,5)18-9-13-12-8-11(16)6-10(12)7-14(13)17/h10,12-14,17H,6-9H2,1-5H3/t10-,12-,13+,14+/m0/s1
InChIKeyLJESULFGNUECSG-SCUASFONSA-N
XLogP2.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 11087336) is (3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1O.
What is the InChIKey of (3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is LJESULFGNUECSG-SCUASFONSA-N. The full InChI is InChI=1S/C15H28O3Si/c1-15(2,3)19(4,5)18-9-13-12-8-11(16)6-10(12)7-14(13)17/h10,12-14,17H,6-9H2,1-5H3/t10-,12-,13+,14+/m0/s1.
What are the key properties of (3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 284.47 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 11087336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).