methyl 2-[6a-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-1,2,3a,4,5,6-hexahydropentalen-2-yl]-2-oxoacetate

C18H30O5Si — CID 156694146

IUPACmethyl 2-[6a-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-1,2,3a,4,5,6-hexahydropentalen-2-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)C1CC2(CO[Si](C)(C)C(C)(C)C)CCCC2C1=O
InChIInChI=1S/C18H30O5Si/c1-17(2,3)24(5,6)23-11-18-9-7-8-13(18)14(19)12(10-18)15(20)16(21)22-4/h12-13H,7-11H2,1-6H3
InChIKeyAZDUKKHAKOFDQS-UHFFFAOYSA-N
MW354.52 g/mol
LogP3.13
Rot. Bonds5

About methyl 2-[6a-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-1,2,3a,4,5,6-hexahydropentalen-2-yl]-2-oxoacetate

methyl 2-[6a-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-1,2,3a,4,5,6-hexahydropentalen-2-yl]-2-oxoacetate (PubChem CID 156694146) has the molecular formula C18H30O5Si and a molecular weight of 354.52 g/mol. Its IUPAC name is methyl 2-[6a-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-1,2,3a,4,5,6-hexahydropentalen-2-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[6a-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-1,2,3a,4,5,6-hexahydropentalen-2-yl]-2-oxoacetate
PubChem CID156694146
Molecular FormulaC18H30O5Si
Molecular Weight354.52 g/mol
Exact Mass354.19
IUPAC Namemethyl 2-[6a-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-1,2,3a,4,5,6-hexahydropentalen-2-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)C1CC2(CO[Si](C)(C)C(C)(C)C)CCCC2C1=O
InChIInChI=1S/C18H30O5Si/c1-17(2,3)24(5,6)23-11-18-9-7-8-13(18)14(19)12(10-18)15(20)16(21)22-4/h12-13H,7-11H2,1-6H3
InChIKeyAZDUKKHAKOFDQS-UHFFFAOYSA-N
XLogP3.13
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6a-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-1,2,3a,4,5,6-hexahydropentalen-2-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[6a-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-1,2,3a,4,5,6-hexahydropentalen-2-yl]-2-oxoacetate (CID 156694146) is methyl 2-[6a-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-1,2,3a,4,5,6-hexahydropentalen-2-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[6a-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-1,2,3a,4,5,6-hexahydropentalen-2-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[6a-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-1,2,3a,4,5,6-hexahydropentalen-2-yl]-2-oxoacetate is COC(=O)C(=O)C1CC2(CO[Si](C)(C)C(C)(C)C)CCCC2C1=O.
What is the InChIKey of methyl 2-[6a-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-1,2,3a,4,5,6-hexahydropentalen-2-yl]-2-oxoacetate?
The InChIKey is AZDUKKHAKOFDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5Si/c1-17(2,3)24(5,6)23-11-18-9-7-8-13(18)14(19)12(10-18)15(20)16(21)22-4/h12-13H,7-11H2,1-6H3.
What are the key properties of methyl 2-[6a-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-1,2,3a,4,5,6-hexahydropentalen-2-yl]-2-oxoacetate?
methyl 2-[6a-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-1,2,3a,4,5,6-hexahydropentalen-2-yl]-2-oxoacetate has a molecular weight of 354.52 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6a-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-1,2,3a,4,5,6-hexahydropentalen-2-yl]-2-oxoacetate is sourced from PubChem (CID 156694146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).