methyl (1'R,4'R,4'aR,5'R,8'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-1',5'-dihydroxyspiro[1,3-dioxolane-2,8'-1,4,5,6,7,8a-hexahydronaphthalene]-4'a-carboxylate

C20H34O7Si — CID 10960649

IUPACmethyl (1'R,4'R,4'aR,5'R,8'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-1',5'-dihydroxyspiro[1,3-dioxolane-2,8'-1,4,5,6,7,8a-hexahydronaphthalene]-4'a-carboxylate
SMILESCOC(=O)[C@@]12[C@H](O)CCC3(OCCO3)[C@@H]1[C@H](O)C=C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O7Si/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/h7-8,13-16,21-22H,9-12H2,1-6H3/t13-,14-,15-,16+,20-/m1/s1
InChIKeyIBRJQBAFJBGVKT-PEJGYKSESA-N
MW414.57 g/mol
LogP1.98
Rot. Bonds3

About methyl (1'R,4'R,4'aR,5'R,8'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-1',5'-dihydroxyspiro[1,3-dioxolane-2,8'-1,4,5,6,7,8a-hexahydronaphthalene]-4'a-carboxylate

methyl (1'R,4'R,4'aR,5'R,8'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-1',5'-dihydroxyspiro[1,3-dioxolane-2,8'-1,4,5,6,7,8a-hexahydronaphthalene]-4'a-carboxylate (PubChem CID 10960649) has the molecular formula C20H34O7Si and a molecular weight of 414.57 g/mol. Its IUPAC name is methyl (1'R,4'R,4'aR,5'R,8'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-1',5'-dihydroxyspiro[1,3-dioxolane-2,8'-1,4,5,6,7,8a-hexahydronaphthalene]-4'a-carboxylate.

Molecular Properties

Compound Namemethyl (1'R,4'R,4'aR,5'R,8'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-1',5'-dihydroxyspiro[1,3-dioxolane-2,8'-1,4,5,6,7,8a-hexahydronaphthalene]-4'a-carboxylate
PubChem CID10960649
Molecular FormulaC20H34O7Si
Molecular Weight414.57 g/mol
Exact Mass414.21
IUPAC Namemethyl (1'R,4'R,4'aR,5'R,8'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-1',5'-dihydroxyspiro[1,3-dioxolane-2,8'-1,4,5,6,7,8a-hexahydronaphthalene]-4'a-carboxylate
SMILESCOC(=O)[C@@]12[C@H](O)CCC3(OCCO3)[C@@H]1[C@H](O)C=C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O7Si/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/h7-8,13-16,21-22H,9-12H2,1-6H3/t13-,14-,15-,16+,20-/m1/s1
InChIKeyIBRJQBAFJBGVKT-PEJGYKSESA-N
XLogP1.98
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1'R,4'R,4'aR,5'R,8'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-1',5'-dihydroxyspiro[1,3-dioxolane-2,8'-1,4,5,6,7,8a-hexahydronaphthalene]-4'a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1'R,4'R,4'aR,5'R,8'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-1',5'-dihydroxyspiro[1,3-dioxolane-2,8'-1,4,5,6,7,8a-hexahydronaphthalene]-4'a-carboxylate?
The IUPAC name of methyl (1'R,4'R,4'aR,5'R,8'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-1',5'-dihydroxyspiro[1,3-dioxolane-2,8'-1,4,5,6,7,8a-hexahydronaphthalene]-4'a-carboxylate (CID 10960649) is methyl (1'R,4'R,4'aR,5'R,8'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-1',5'-dihydroxyspiro[1,3-dioxolane-2,8'-1,4,5,6,7,8a-hexahydronaphthalene]-4'a-carboxylate.
What is the SMILES notation for methyl (1'R,4'R,4'aR,5'R,8'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-1',5'-dihydroxyspiro[1,3-dioxolane-2,8'-1,4,5,6,7,8a-hexahydronaphthalene]-4'a-carboxylate?
The canonical SMILES for methyl (1'R,4'R,4'aR,5'R,8'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-1',5'-dihydroxyspiro[1,3-dioxolane-2,8'-1,4,5,6,7,8a-hexahydronaphthalene]-4'a-carboxylate is COC(=O)[C@@]12[C@H](O)CCC3(OCCO3)[C@@H]1[C@H](O)C=C[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1'R,4'R,4'aR,5'R,8'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-1',5'-dihydroxyspiro[1,3-dioxolane-2,8'-1,4,5,6,7,8a-hexahydronaphthalene]-4'a-carboxylate?
The InChIKey is IBRJQBAFJBGVKT-PEJGYKSESA-N. The full InChI is InChI=1S/C20H34O7Si/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/h7-8,13-16,21-22H,9-12H2,1-6H3/t13-,14-,15-,16+,20-/m1/s1.
What are the key properties of methyl (1'R,4'R,4'aR,5'R,8'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-1',5'-dihydroxyspiro[1,3-dioxolane-2,8'-1,4,5,6,7,8a-hexahydronaphthalene]-4'a-carboxylate?
methyl (1'R,4'R,4'aR,5'R,8'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-1',5'-dihydroxyspiro[1,3-dioxolane-2,8'-1,4,5,6,7,8a-hexahydronaphthalene]-4'a-carboxylate has a molecular weight of 414.57 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'R,4'R,4'aR,5'R,8'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-1',5'-dihydroxyspiro[1,3-dioxolane-2,8'-1,4,5,6,7,8a-hexahydronaphthalene]-4'a-carboxylate is sourced from PubChem (CID 10960649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).