methyl (1'R,2'S,4'aS,8'R,8'aS)-8'-[tert-butyl(dimethyl)silyl]oxy-2'-methylspiro[1,3-dioxolane-2,4'-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene]-1'-carboxylate

C21H38O5Si — CID 10386176

IUPACmethyl (1'R,2'S,4'aS,8'R,8'aS)-8'-[tert-butyl(dimethyl)silyl]oxy-2'-methylspiro[1,3-dioxolane-2,4'-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene]-1'-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@@H]2C2(C[C@@H]1C)OCCO2
InChIInChI=1S/C21H38O5Si/c1-14-13-21(24-11-12-25-21)15-9-8-10-16(18(15)17(14)19(22)23-5)26-27(6,7)20(2,3)4/h14-18H,8-13H2,1-7H3/t14-,15-,16+,17+,18+/m0/s1
InChIKeyYDLQYFLBRFVTON-QXDIGNSFSA-N
MW398.62 g/mol
LogP4.37
Rot. Bonds3

About methyl (1'R,2'S,4'aS,8'R,8'aS)-8'-[tert-butyl(dimethyl)silyl]oxy-2'-methylspiro[1,3-dioxolane-2,4'-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene]-1'-carboxylate

methyl (1'R,2'S,4'aS,8'R,8'aS)-8'-[tert-butyl(dimethyl)silyl]oxy-2'-methylspiro[1,3-dioxolane-2,4'-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene]-1'-carboxylate (PubChem CID 10386176) has the molecular formula C21H38O5Si and a molecular weight of 398.62 g/mol. Its IUPAC name is methyl (1'R,2'S,4'aS,8'R,8'aS)-8'-[tert-butyl(dimethyl)silyl]oxy-2'-methylspiro[1,3-dioxolane-2,4'-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (1'R,2'S,4'aS,8'R,8'aS)-8'-[tert-butyl(dimethyl)silyl]oxy-2'-methylspiro[1,3-dioxolane-2,4'-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene]-1'-carboxylate
PubChem CID10386176
Molecular FormulaC21H38O5Si
Molecular Weight398.62 g/mol
Exact Mass398.25
IUPAC Namemethyl (1'R,2'S,4'aS,8'R,8'aS)-8'-[tert-butyl(dimethyl)silyl]oxy-2'-methylspiro[1,3-dioxolane-2,4'-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene]-1'-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@@H]2C2(C[C@@H]1C)OCCO2
InChIInChI=1S/C21H38O5Si/c1-14-13-21(24-11-12-25-21)15-9-8-10-16(18(15)17(14)19(22)23-5)26-27(6,7)20(2,3)4/h14-18H,8-13H2,1-7H3/t14-,15-,16+,17+,18+/m0/s1
InChIKeyYDLQYFLBRFVTON-QXDIGNSFSA-N
XLogP4.37
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1'R,2'S,4'aS,8'R,8'aS)-8'-[tert-butyl(dimethyl)silyl]oxy-2'-methylspiro[1,3-dioxolane-2,4'-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1'R,2'S,4'aS,8'R,8'aS)-8'-[tert-butyl(dimethyl)silyl]oxy-2'-methylspiro[1,3-dioxolane-2,4'-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene]-1'-carboxylate?
The IUPAC name of methyl (1'R,2'S,4'aS,8'R,8'aS)-8'-[tert-butyl(dimethyl)silyl]oxy-2'-methylspiro[1,3-dioxolane-2,4'-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene]-1'-carboxylate (CID 10386176) is methyl (1'R,2'S,4'aS,8'R,8'aS)-8'-[tert-butyl(dimethyl)silyl]oxy-2'-methylspiro[1,3-dioxolane-2,4'-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene]-1'-carboxylate.
What is the SMILES notation for methyl (1'R,2'S,4'aS,8'R,8'aS)-8'-[tert-butyl(dimethyl)silyl]oxy-2'-methylspiro[1,3-dioxolane-2,4'-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene]-1'-carboxylate?
The canonical SMILES for methyl (1'R,2'S,4'aS,8'R,8'aS)-8'-[tert-butyl(dimethyl)silyl]oxy-2'-methylspiro[1,3-dioxolane-2,4'-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene]-1'-carboxylate is COC(=O)[C@H]1[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@@H]2C2(C[C@@H]1C)OCCO2.
What is the InChIKey of methyl (1'R,2'S,4'aS,8'R,8'aS)-8'-[tert-butyl(dimethyl)silyl]oxy-2'-methylspiro[1,3-dioxolane-2,4'-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene]-1'-carboxylate?
The InChIKey is YDLQYFLBRFVTON-QXDIGNSFSA-N. The full InChI is InChI=1S/C21H38O5Si/c1-14-13-21(24-11-12-25-21)15-9-8-10-16(18(15)17(14)19(22)23-5)26-27(6,7)20(2,3)4/h14-18H,8-13H2,1-7H3/t14-,15-,16+,17+,18+/m0/s1.
What are the key properties of methyl (1'R,2'S,4'aS,8'R,8'aS)-8'-[tert-butyl(dimethyl)silyl]oxy-2'-methylspiro[1,3-dioxolane-2,4'-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene]-1'-carboxylate?
methyl (1'R,2'S,4'aS,8'R,8'aS)-8'-[tert-butyl(dimethyl)silyl]oxy-2'-methylspiro[1,3-dioxolane-2,4'-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene]-1'-carboxylate has a molecular weight of 398.62 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'R,2'S,4'aS,8'R,8'aS)-8'-[tert-butyl(dimethyl)silyl]oxy-2'-methylspiro[1,3-dioxolane-2,4'-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene]-1'-carboxylate is sourced from PubChem (CID 10386176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).