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

C16H30O2Si — CID 157153534

IUPAC(3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESC[C@@H]1C[C@@H]2CC(=O)C[C@@H]2[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O2Si/c1-11-7-12-8-13(17)9-14(12)15(11)10-18-19(5,6)16(2,3)4/h11-12,14-15H,7-10H2,1-6H3/t11-,12-,14+,15+/m1/s1
InChIKeyALNRELVYRMEXGK-UXOAXIEHSA-N
MW282.50 g/mol
LogP4.26
Rot. Bonds3

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

(3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 157153534) has the molecular formula C16H30O2Si and a molecular weight of 282.50 g/mol. Its IUPAC name is (3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-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-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID157153534
Molecular FormulaC16H30O2Si
Molecular Weight282.50 g/mol
Exact Mass282.20
IUPAC Name(3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESC[C@@H]1C[C@@H]2CC(=O)C[C@@H]2[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O2Si/c1-11-7-12-8-13(17)9-14(12)15(11)10-18-19(5,6)16(2,3)4/h11-12,14-15H,7-10H2,1-6H3/t11-,12-,14+,15+/m1/s1
InChIKeyALNRELVYRMEXGK-UXOAXIEHSA-N
XLogP4.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-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-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 157153534) is (3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-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-methyl-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-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is C[C@@H]1C[C@@H]2CC(=O)C[C@@H]2[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is ALNRELVYRMEXGK-UXOAXIEHSA-N. The full InChI is InChI=1S/C16H30O2Si/c1-11-7-12-8-13(17)9-14(12)15(11)10-18-19(5,6)16(2,3)4/h11-12,14-15H,7-10H2,1-6H3/t11-,12-,14+,15+/m1/s1.
What are the key properties of (3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 282.50 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 157153534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).