(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

C21H42O3Si2 — CID 173365390

IUPAC(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
SMILESC[SiH](C)OC([C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C21H42O3Si2/c1-20(2,3)19(23-25(7)8)18-16-13-15(22)11-14(16)12-17(18)24-26(9,10)21(4,5)6/h14,16-19,25H,11-13H2,1-10H3/t14-,16-,17+,18+,19?/m0/s1
InChIKeyQPCARRXXQQGVEL-WMOVPWTDSA-N
MW398.74 g/mol
LogP5.41
Rot. Bonds5

About (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

(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 (PubChem CID 173365390) has the molecular formula C21H42O3Si2 and a molecular weight of 398.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID173365390
Molecular FormulaC21H42O3Si2
Molecular Weight398.74 g/mol
Exact Mass398.27
IUPAC Name(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
SMILESC[SiH](C)OC([C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C21H42O3Si2/c1-20(2,3)19(23-25(7)8)18-16-13-15(22)11-14(16)12-17(18)24-26(9,10)21(4,5)6/h14,16-19,25H,11-13H2,1-10H3/t14-,16-,17+,18+,19?/m0/s1
InChIKeyQPCARRXXQQGVEL-WMOVPWTDSA-N
XLogP5.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.74
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[SiH](C)OC([C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is QPCARRXXQQGVEL-WMOVPWTDSA-N. The full InChI is InChI=1S/C21H42O3Si2/c1-20(2,3)19(23-25(7)8)18-16-13-15(22)11-14(16)12-17(18)24-26(9,10)21(4,5)6/h14,16-19,25H,11-13H2,1-10H3/t14-,16-,17+,18+,19?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 398.74 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 173365390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).