(1S,3aR,6R,6aR)-1,5,5-trimethyl-6-(2-trimethylsilylethoxymethoxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one

C17H32O3Si — CID 134922322

IUPAC(1S,3aR,6R,6aR)-1,5,5-trimethyl-6-(2-trimethylsilylethoxymethoxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one
SMILESC[C@@H]1C(=O)C[C@H]2CC(C)(C)[C@H](OCOCC[Si](C)(C)C)[C@H]21
InChIInChI=1S/C17H32O3Si/c1-12-14(18)9-13-10-17(2,3)16(15(12)13)20-11-19-7-8-21(4,5)6/h12-13,15-16H,7-11H2,1-6H3/t12-,13+,15+,16-/m1/s1
InChIKeyFOODUTFQOQONLN-BFJAYTPKSA-N
MW312.53 g/mol
LogP3.96
Rot. Bonds6

About (1S,3aR,6R,6aR)-1,5,5-trimethyl-6-(2-trimethylsilylethoxymethoxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one

(1S,3aR,6R,6aR)-1,5,5-trimethyl-6-(2-trimethylsilylethoxymethoxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one (PubChem CID 134922322) has the molecular formula C17H32O3Si and a molecular weight of 312.53 g/mol. Its IUPAC name is (1S,3aR,6R,6aR)-1,5,5-trimethyl-6-(2-trimethylsilylethoxymethoxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one.

Molecular Properties

Compound Name(1S,3aR,6R,6aR)-1,5,5-trimethyl-6-(2-trimethylsilylethoxymethoxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one
PubChem CID134922322
Molecular FormulaC17H32O3Si
Molecular Weight312.53 g/mol
Exact Mass312.21
IUPAC Name(1S,3aR,6R,6aR)-1,5,5-trimethyl-6-(2-trimethylsilylethoxymethoxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one
SMILESC[C@@H]1C(=O)C[C@H]2CC(C)(C)[C@H](OCOCC[Si](C)(C)C)[C@H]21
InChIInChI=1S/C17H32O3Si/c1-12-14(18)9-13-10-17(2,3)16(15(12)13)20-11-19-7-8-21(4,5)6/h12-13,15-16H,7-11H2,1-6H3/t12-,13+,15+,16-/m1/s1
InChIKeyFOODUTFQOQONLN-BFJAYTPKSA-N
XLogP3.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,3aR,6R,6aR)-1,5,5-trimethyl-6-(2-trimethylsilylethoxymethoxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one with MolForge

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Related Compounds

(1S,3aS,6R,6aS)-1,5,5-trimethyl-3,3-bis(methylsulfanyl)-6-(2-trimethylsilylethoxymethoxy)-3a,4,6,6a-tetrahydro-1H-pentalen-2-one
CID 134874848
Tricyclo[6.3.0.0(1,5)]undecan-10-one, 4-[(2-methoxyethoxy)methoxy]-5,9-dimethyl-7-trimethylsilyl-
CID 560610
(3aS,4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 13915226
(4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6a-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one
CID 22821529
(3aS,4S,5R,6aR)-4-(((tert-Butyldimethylsilyl)oxy)methyl)-5-((tetrahydro-2H-pyran-2-yl)oxy)hexahydropentalen-2(1H)-one
CID 46911865
(3aR,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxypropan-2-yloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 54135032
6-[[Tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6a-hexahydropentalen-2-one
CID 57027814
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 57226789
(3aS,4S,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 164084988
(3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 173365390
(5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 173832734
CID 10917160
CID 10917160

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,6R,6aR)-1,5,5-trimethyl-6-(2-trimethylsilylethoxymethoxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one?
The IUPAC name of (1S,3aR,6R,6aR)-1,5,5-trimethyl-6-(2-trimethylsilylethoxymethoxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one (CID 134922322) is (1S,3aR,6R,6aR)-1,5,5-trimethyl-6-(2-trimethylsilylethoxymethoxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one.
What is the SMILES notation for (1S,3aR,6R,6aR)-1,5,5-trimethyl-6-(2-trimethylsilylethoxymethoxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one?
The canonical SMILES for (1S,3aR,6R,6aR)-1,5,5-trimethyl-6-(2-trimethylsilylethoxymethoxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one is C[C@@H]1C(=O)C[C@H]2CC(C)(C)[C@H](OCOCC[Si](C)(C)C)[C@H]21.
What is the InChIKey of (1S,3aR,6R,6aR)-1,5,5-trimethyl-6-(2-trimethylsilylethoxymethoxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one?
The InChIKey is FOODUTFQOQONLN-BFJAYTPKSA-N. The full InChI is InChI=1S/C17H32O3Si/c1-12-14(18)9-13-10-17(2,3)16(15(12)13)20-11-19-7-8-21(4,5)6/h12-13,15-16H,7-11H2,1-6H3/t12-,13+,15+,16-/m1/s1.
What are the key properties of (1S,3aR,6R,6aR)-1,5,5-trimethyl-6-(2-trimethylsilylethoxymethoxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one?
(1S,3aR,6R,6aR)-1,5,5-trimethyl-6-(2-trimethylsilylethoxymethoxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one has a molecular weight of 312.53 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,6R,6aR)-1,5,5-trimethyl-6-(2-trimethylsilylethoxymethoxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one is sourced from PubChem (CID 134922322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).