methyl 2,2-ditert-butyl-4-(hydroxymethyl)-4,5-dihydro-1,3,2-benzodioxasilepine-9-carboxylate

C19H30O5Si — CID 528203

IUPACmethyl 2,2-ditert-butyl-4-(hydroxymethyl)-4,5-dihydro-1,3,2-benzodioxasilepine-9-carboxylate
SMILESCOC(=O)c1cccc2c1O[Si](C(C)(C)C)(C(C)(C)C)OC(CO)C2
InChIInChI=1S/C19H30O5Si/c1-18(2,3)25(19(4,5)6)23-14(12-20)11-13-9-8-10-15(16(13)24-25)17(21)22-7/h8-10,14,20H,11-12H2,1-7H3
InChIKeyKNFJZDWVRZYTKT-UHFFFAOYSA-N
MW366.53 g/mol
LogP3.83
Rot. Bonds2

About methyl 2,2-ditert-butyl-4-(hydroxymethyl)-4,5-dihydro-1,3,2-benzodioxasilepine-9-carboxylate

methyl 2,2-ditert-butyl-4-(hydroxymethyl)-4,5-dihydro-1,3,2-benzodioxasilepine-9-carboxylate (PubChem CID 528203) has the molecular formula C19H30O5Si and a molecular weight of 366.53 g/mol. Its IUPAC name is methyl 2,2-ditert-butyl-4-(hydroxymethyl)-4,5-dihydro-1,3,2-benzodioxasilepine-9-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-ditert-butyl-4-(hydroxymethyl)-4,5-dihydro-1,3,2-benzodioxasilepine-9-carboxylate
PubChem CID528203
Molecular FormulaC19H30O5Si
Molecular Weight366.53 g/mol
Exact Mass366.19
IUPAC Namemethyl 2,2-ditert-butyl-4-(hydroxymethyl)-4,5-dihydro-1,3,2-benzodioxasilepine-9-carboxylate
SMILESCOC(=O)c1cccc2c1O[Si](C(C)(C)C)(C(C)(C)C)OC(CO)C2
InChIInChI=1S/C19H30O5Si/c1-18(2,3)25(19(4,5)6)23-14(12-20)11-13-9-8-10-15(16(13)24-25)17(21)22-7/h8-10,14,20H,11-12H2,1-7H3
InChIKeyKNFJZDWVRZYTKT-UHFFFAOYSA-N
XLogP3.83
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-ditert-butyl-4-(hydroxymethyl)-4,5-dihydro-1,3,2-benzodioxasilepine-9-carboxylate?
The IUPAC name of methyl 2,2-ditert-butyl-4-(hydroxymethyl)-4,5-dihydro-1,3,2-benzodioxasilepine-9-carboxylate (CID 528203) is methyl 2,2-ditert-butyl-4-(hydroxymethyl)-4,5-dihydro-1,3,2-benzodioxasilepine-9-carboxylate.
What is the SMILES notation for methyl 2,2-ditert-butyl-4-(hydroxymethyl)-4,5-dihydro-1,3,2-benzodioxasilepine-9-carboxylate?
The canonical SMILES for methyl 2,2-ditert-butyl-4-(hydroxymethyl)-4,5-dihydro-1,3,2-benzodioxasilepine-9-carboxylate is COC(=O)c1cccc2c1O[Si](C(C)(C)C)(C(C)(C)C)OC(CO)C2.
What is the InChIKey of methyl 2,2-ditert-butyl-4-(hydroxymethyl)-4,5-dihydro-1,3,2-benzodioxasilepine-9-carboxylate?
The InChIKey is KNFJZDWVRZYTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5Si/c1-18(2,3)25(19(4,5)6)23-14(12-20)11-13-9-8-10-15(16(13)24-25)17(21)22-7/h8-10,14,20H,11-12H2,1-7H3.
What are the key properties of methyl 2,2-ditert-butyl-4-(hydroxymethyl)-4,5-dihydro-1,3,2-benzodioxasilepine-9-carboxylate?
methyl 2,2-ditert-butyl-4-(hydroxymethyl)-4,5-dihydro-1,3,2-benzodioxasilepine-9-carboxylate has a molecular weight of 366.53 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-ditert-butyl-4-(hydroxymethyl)-4,5-dihydro-1,3,2-benzodioxasilepine-9-carboxylate is sourced from PubChem (CID 528203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).