methyl 3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-methoxy-1,2-dioxaspiro[3.3]heptane-6-carboxylate

C20H30O6Si — CID 175617571

IUPACmethyl 3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-methoxy-1,2-dioxaspiro[3.3]heptane-6-carboxylate
SMILESCOC(=O)C1CC2(C1)OOC2(OC)c1cccc(O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C20H30O6Si/c1-18(2,3)27(6,7)24-16-10-8-9-15(11-16)20(23-5)19(25-26-20)12-14(13-19)17(21)22-4/h8-11,14H,12-13H2,1-7H3
InChIKeyRSLYLMCQUMLJMM-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.15
Rot. Bonds5

About methyl 3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-methoxy-1,2-dioxaspiro[3.3]heptane-6-carboxylate

methyl 3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-methoxy-1,2-dioxaspiro[3.3]heptane-6-carboxylate (PubChem CID 175617571) has the molecular formula C20H30O6Si and a molecular weight of 394.54 g/mol. Its IUPAC name is methyl 3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-methoxy-1,2-dioxaspiro[3.3]heptane-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-methoxy-1,2-dioxaspiro[3.3]heptane-6-carboxylate
PubChem CID175617571
Molecular FormulaC20H30O6Si
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Namemethyl 3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-methoxy-1,2-dioxaspiro[3.3]heptane-6-carboxylate
SMILESCOC(=O)C1CC2(C1)OOC2(OC)c1cccc(O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C20H30O6Si/c1-18(2,3)27(6,7)24-16-10-8-9-15(11-16)20(23-5)19(25-26-20)12-14(13-19)17(21)22-4/h8-11,14H,12-13H2,1-7H3
InChIKeyRSLYLMCQUMLJMM-UHFFFAOYSA-N
XLogP4.15
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-methoxy-1,2-dioxaspiro[3.3]heptane-6-carboxylate?
The IUPAC name of methyl 3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-methoxy-1,2-dioxaspiro[3.3]heptane-6-carboxylate (CID 175617571) is methyl 3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-methoxy-1,2-dioxaspiro[3.3]heptane-6-carboxylate.
What is the SMILES notation for methyl 3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-methoxy-1,2-dioxaspiro[3.3]heptane-6-carboxylate?
The canonical SMILES for methyl 3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-methoxy-1,2-dioxaspiro[3.3]heptane-6-carboxylate is COC(=O)C1CC2(C1)OOC2(OC)c1cccc(O[Si](C)(C)C(C)(C)C)c1.
What is the InChIKey of methyl 3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-methoxy-1,2-dioxaspiro[3.3]heptane-6-carboxylate?
The InChIKey is RSLYLMCQUMLJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6Si/c1-18(2,3)27(6,7)24-16-10-8-9-15(11-16)20(23-5)19(25-26-20)12-14(13-19)17(21)22-4/h8-11,14H,12-13H2,1-7H3.
What are the key properties of methyl 3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-methoxy-1,2-dioxaspiro[3.3]heptane-6-carboxylate?
methyl 3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-methoxy-1,2-dioxaspiro[3.3]heptane-6-carboxylate has a molecular weight of 394.54 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-methoxy-1,2-dioxaspiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 175617571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).