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

C19H36O4Si — CID 54135032

IUPAC(3aR,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxypropan-2-yloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCOC(C)(C)OCC1C(O[Si](C)(C)C(C)(C)C)C[C@H]2CC(=O)C[C@@H]12
InChIInChI=1S/C19H36O4Si/c1-18(2,3)24(7,8)23-17-10-13-9-14(20)11-15(13)16(17)12-22-19(4,5)21-6/h13,15-17H,9-12H2,1-8H3/t13-,15-,16?,17?/m1/s1
InChIKeyNXBXQDJZSDMLCV-PMRDFSHISA-N
MW356.58 g/mol
LogP4.39
Rot. Bonds6

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

(3aR,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxypropan-2-yloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 54135032) has the molecular formula C19H36O4Si and a molecular weight of 356.58 g/mol. Its IUPAC name is (3aR,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxypropan-2-yloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aR,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxypropan-2-yloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID54135032
Molecular FormulaC19H36O4Si
Molecular Weight356.58 g/mol
Exact Mass356.24
IUPAC Name(3aR,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxypropan-2-yloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCOC(C)(C)OCC1C(O[Si](C)(C)C(C)(C)C)C[C@H]2CC(=O)C[C@@H]12
InChIInChI=1S/C19H36O4Si/c1-18(2,3)24(7,8)23-17-10-13-9-14(20)11-15(13)16(17)12-22-19(4,5)21-6/h13,15-17H,9-12H2,1-8H3/t13-,15-,16?,17?/m1/s1
InChIKeyNXBXQDJZSDMLCV-PMRDFSHISA-N
XLogP4.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.58
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxypropan-2-yloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (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) is (3aR,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxypropan-2-yloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aR,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxypropan-2-yloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aR,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxypropan-2-yloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is COC(C)(C)OCC1C(O[Si](C)(C)C(C)(C)C)C[C@H]2CC(=O)C[C@@H]12.
What is the InChIKey of (3aR,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxypropan-2-yloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is NXBXQDJZSDMLCV-PMRDFSHISA-N. The full InChI is InChI=1S/C19H36O4Si/c1-18(2,3)24(7,8)23-17-10-13-9-14(20)11-15(13)16(17)12-22-19(4,5)21-6/h13,15-17H,9-12H2,1-8H3/t13-,15-,16?,17?/m1/s1.
What are the key properties of (3aR,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxypropan-2-yloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aR,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxypropan-2-yloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 356.58 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxypropan-2-yloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 54135032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).