(1S,3aS,6R,6aS)-1,5,5-trimethyl-3,3-bis(methylsulfanyl)-6-(2-trimethylsilylethoxymethoxy)-3a,4,6,6a-tetrahydro-1H-pentalen-2-one

C19H36O3S2Si — CID 134874848

IUPAC(1S,3aS,6R,6aS)-1,5,5-trimethyl-3,3-bis(methylsulfanyl)-6-(2-trimethylsilylethoxymethoxy)-3a,4,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCSC1(SC)C(=O)[C@@H](C)[C@@H]2[C@@H](OCOCC[Si](C)(C)C)C(C)(C)C[C@@H]21
InChIInChI=1S/C19H36O3S2Si/c1-13-15-14(19(23-4,24-5)16(13)20)11-18(2,3)17(15)22-12-21-9-10-25(6,7)8/h13-15,17H,9-12H2,1-8H3/t13-,14-,15-,17+/m0/s1
InChIKeyFWOMDYDLALDRHI-QBYUYEEZSA-N
MW404.71 g/mol
LogP4.99
Rot. Bonds8

About (1S,3aS,6R,6aS)-1,5,5-trimethyl-3,3-bis(methylsulfanyl)-6-(2-trimethylsilylethoxymethoxy)-3a,4,6,6a-tetrahydro-1H-pentalen-2-one

(1S,3aS,6R,6aS)-1,5,5-trimethyl-3,3-bis(methylsulfanyl)-6-(2-trimethylsilylethoxymethoxy)-3a,4,6,6a-tetrahydro-1H-pentalen-2-one (PubChem CID 134874848) has the molecular formula C19H36O3S2Si and a molecular weight of 404.71 g/mol. Its IUPAC name is (1S,3aS,6R,6aS)-1,5,5-trimethyl-3,3-bis(methylsulfanyl)-6-(2-trimethylsilylethoxymethoxy)-3a,4,6,6a-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(1S,3aS,6R,6aS)-1,5,5-trimethyl-3,3-bis(methylsulfanyl)-6-(2-trimethylsilylethoxymethoxy)-3a,4,6,6a-tetrahydro-1H-pentalen-2-one
PubChem CID134874848
Molecular FormulaC19H36O3S2Si
Molecular Weight404.71 g/mol
Exact Mass404.19
IUPAC Name(1S,3aS,6R,6aS)-1,5,5-trimethyl-3,3-bis(methylsulfanyl)-6-(2-trimethylsilylethoxymethoxy)-3a,4,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCSC1(SC)C(=O)[C@@H](C)[C@@H]2[C@@H](OCOCC[Si](C)(C)C)C(C)(C)C[C@@H]21
InChIInChI=1S/C19H36O3S2Si/c1-13-15-14(19(23-4,24-5)16(13)20)11-18(2,3)17(15)22-12-21-9-10-25(6,7)8/h13-15,17H,9-12H2,1-8H3/t13-,14-,15-,17+/m0/s1
InChIKeyFWOMDYDLALDRHI-QBYUYEEZSA-N
XLogP4.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.71
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,3aS,6R,6aS)-1,5,5-trimethyl-3,3-bis(methylsulfanyl)-6-(2-trimethylsilylethoxymethoxy)-3a,4,6,6a-tetrahydro-1H-pentalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,6R,6aS)-1,5,5-trimethyl-3,3-bis(methylsulfanyl)-6-(2-trimethylsilylethoxymethoxy)-3a,4,6,6a-tetrahydro-1H-pentalen-2-one?
The IUPAC name of (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) is (1S,3aS,6R,6aS)-1,5,5-trimethyl-3,3-bis(methylsulfanyl)-6-(2-trimethylsilylethoxymethoxy)-3a,4,6,6a-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for (1S,3aS,6R,6aS)-1,5,5-trimethyl-3,3-bis(methylsulfanyl)-6-(2-trimethylsilylethoxymethoxy)-3a,4,6,6a-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for (1S,3aS,6R,6aS)-1,5,5-trimethyl-3,3-bis(methylsulfanyl)-6-(2-trimethylsilylethoxymethoxy)-3a,4,6,6a-tetrahydro-1H-pentalen-2-one is CSC1(SC)C(=O)[C@@H](C)[C@@H]2[C@@H](OCOCC[Si](C)(C)C)C(C)(C)C[C@@H]21.
What is the InChIKey of (1S,3aS,6R,6aS)-1,5,5-trimethyl-3,3-bis(methylsulfanyl)-6-(2-trimethylsilylethoxymethoxy)-3a,4,6,6a-tetrahydro-1H-pentalen-2-one?
The InChIKey is FWOMDYDLALDRHI-QBYUYEEZSA-N. The full InChI is InChI=1S/C19H36O3S2Si/c1-13-15-14(19(23-4,24-5)16(13)20)11-18(2,3)17(15)22-12-21-9-10-25(6,7)8/h13-15,17H,9-12H2,1-8H3/t13-,14-,15-,17+/m0/s1.
What are the key properties of (1S,3aS,6R,6aS)-1,5,5-trimethyl-3,3-bis(methylsulfanyl)-6-(2-trimethylsilylethoxymethoxy)-3a,4,6,6a-tetrahydro-1H-pentalen-2-one?
(1S,3aS,6R,6aS)-1,5,5-trimethyl-3,3-bis(methylsulfanyl)-6-(2-trimethylsilylethoxymethoxy)-3a,4,6,6a-tetrahydro-1H-pentalen-2-one has a molecular weight of 404.71 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,6R,6aS)-1,5,5-trimethyl-3,3-bis(methylsulfanyl)-6-(2-trimethylsilylethoxymethoxy)-3a,4,6,6a-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 134874848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).