methyl (4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate

C20H30O7Si — CID 11047877

IUPACmethyl (4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate
SMILESCOC(=O)[C@@]12C(=O)CCC3(OCCO3)[C@@H]1C(=O)C=C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H30O7Si/c1-18(2,3)28(5,6)27-15-8-7-13(21)16-19(25-11-12-26-19)10-9-14(22)20(15,16)17(23)24-4/h7-8,15-16H,9-12H2,1-6H3/t15-,16+,20-/m1/s1
InChIKeyBDCQQXMINFGQOS-GQIGUUNPSA-N
MW410.54 g/mol
LogP2.40
Rot. Bonds3

About methyl (4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate

methyl (4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate (PubChem CID 11047877) has the molecular formula C20H30O7Si and a molecular weight of 410.54 g/mol. Its IUPAC name is methyl (4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate.

Molecular Properties

Compound Namemethyl (4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate
PubChem CID11047877
Molecular FormulaC20H30O7Si
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Namemethyl (4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate
SMILESCOC(=O)[C@@]12C(=O)CCC3(OCCO3)[C@@H]1C(=O)C=C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H30O7Si/c1-18(2,3)28(5,6)27-15-8-7-13(21)16-19(25-11-12-26-19)10-9-14(22)20(15,16)17(23)24-4/h7-8,15-16H,9-12H2,1-6H3/t15-,16+,20-/m1/s1
InChIKeyBDCQQXMINFGQOS-GQIGUUNPSA-N
XLogP2.40
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate?
The IUPAC name of methyl (4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate (CID 11047877) is methyl (4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate.
What is the SMILES notation for methyl (4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate?
The canonical SMILES for methyl (4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate is COC(=O)[C@@]12C(=O)CCC3(OCCO3)[C@@H]1C(=O)C=C[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate?
The InChIKey is BDCQQXMINFGQOS-GQIGUUNPSA-N. The full InChI is InChI=1S/C20H30O7Si/c1-18(2,3)28(5,6)27-15-8-7-13(21)16-19(25-11-12-26-19)10-9-14(22)20(15,16)17(23)24-4/h7-8,15-16H,9-12H2,1-6H3/t15-,16+,20-/m1/s1.
What are the key properties of methyl (4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate?
methyl (4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate has a molecular weight of 410.54 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate is sourced from PubChem (CID 11047877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).