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

C27H50O6Si2 — CID 10951529

IUPACmethyl (4'S,4'aR,5'R,8'aR)-4',5'-bis[[tert-butyl(dimethyl)silyl]oxy]-8'-methylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,8a-hexahydronaphthalene]-4'a-carboxylate
SMILESCOC(=O)[C@@]12[C@@H](O[Si](C)(C)C(C)(C)C)CCC3(OCCO3)[C@@H]1C(C)=CC[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H50O6Si2/c1-19-13-14-20(32-34(9,10)24(2,3)4)27(23(28)29-8)21(33-35(11,12)25(5,6)7)15-16-26(22(19)27)30-17-18-31-26/h13,20-22H,14-18H2,1-12H3/t20-,21+,22+,27+/m1/s1
InChIKeyQJOFGYDHYXEKQD-HLIRBWCUSA-N
MW526.86 g/mol
LogP6.43
Rot. Bonds5

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

methyl (4'S,4'aR,5'R,8'aR)-4',5'-bis[[tert-butyl(dimethyl)silyl]oxy]-8'-methylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,8a-hexahydronaphthalene]-4'a-carboxylate (PubChem CID 10951529) has the molecular formula C27H50O6Si2 and a molecular weight of 526.86 g/mol. Its IUPAC name is methyl (4'S,4'aR,5'R,8'aR)-4',5'-bis[[tert-butyl(dimethyl)silyl]oxy]-8'-methylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,8a-hexahydronaphthalene]-4'a-carboxylate.

Molecular Properties

Compound Namemethyl (4'S,4'aR,5'R,8'aR)-4',5'-bis[[tert-butyl(dimethyl)silyl]oxy]-8'-methylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,8a-hexahydronaphthalene]-4'a-carboxylate
PubChem CID10951529
Molecular FormulaC27H50O6Si2
Molecular Weight526.86 g/mol
Exact Mass526.31
IUPAC Namemethyl (4'S,4'aR,5'R,8'aR)-4',5'-bis[[tert-butyl(dimethyl)silyl]oxy]-8'-methylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,8a-hexahydronaphthalene]-4'a-carboxylate
SMILESCOC(=O)[C@@]12[C@@H](O[Si](C)(C)C(C)(C)C)CCC3(OCCO3)[C@@H]1C(C)=CC[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H50O6Si2/c1-19-13-14-20(32-34(9,10)24(2,3)4)27(23(28)29-8)21(33-35(11,12)25(5,6)7)15-16-26(22(19)27)30-17-18-31-26/h13,20-22H,14-18H2,1-12H3/t20-,21+,22+,27+/m1/s1
InChIKeyQJOFGYDHYXEKQD-HLIRBWCUSA-N
XLogP6.43
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.86
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4'S,4'aR,5'R,8'aR)-4',5'-bis[[tert-butyl(dimethyl)silyl]oxy]-8'-methylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,8a-hexahydronaphthalene]-4'a-carboxylate?
The IUPAC name of methyl (4'S,4'aR,5'R,8'aR)-4',5'-bis[[tert-butyl(dimethyl)silyl]oxy]-8'-methylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,8a-hexahydronaphthalene]-4'a-carboxylate (CID 10951529) is methyl (4'S,4'aR,5'R,8'aR)-4',5'-bis[[tert-butyl(dimethyl)silyl]oxy]-8'-methylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,8a-hexahydronaphthalene]-4'a-carboxylate.
What is the SMILES notation for methyl (4'S,4'aR,5'R,8'aR)-4',5'-bis[[tert-butyl(dimethyl)silyl]oxy]-8'-methylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,8a-hexahydronaphthalene]-4'a-carboxylate?
The canonical SMILES for methyl (4'S,4'aR,5'R,8'aR)-4',5'-bis[[tert-butyl(dimethyl)silyl]oxy]-8'-methylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,8a-hexahydronaphthalene]-4'a-carboxylate is COC(=O)[C@@]12[C@@H](O[Si](C)(C)C(C)(C)C)CCC3(OCCO3)[C@@H]1C(C)=CC[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (4'S,4'aR,5'R,8'aR)-4',5'-bis[[tert-butyl(dimethyl)silyl]oxy]-8'-methylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,8a-hexahydronaphthalene]-4'a-carboxylate?
The InChIKey is QJOFGYDHYXEKQD-HLIRBWCUSA-N. The full InChI is InChI=1S/C27H50O6Si2/c1-19-13-14-20(32-34(9,10)24(2,3)4)27(23(28)29-8)21(33-35(11,12)25(5,6)7)15-16-26(22(19)27)30-17-18-31-26/h13,20-22H,14-18H2,1-12H3/t20-,21+,22+,27+/m1/s1.
What are the key properties of methyl (4'S,4'aR,5'R,8'aR)-4',5'-bis[[tert-butyl(dimethyl)silyl]oxy]-8'-methylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,8a-hexahydronaphthalene]-4'a-carboxylate?
methyl (4'S,4'aR,5'R,8'aR)-4',5'-bis[[tert-butyl(dimethyl)silyl]oxy]-8'-methylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,8a-hexahydronaphthalene]-4'a-carboxylate has a molecular weight of 526.86 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4'S,4'aR,5'R,8'aR)-4',5'-bis[[tert-butyl(dimethyl)silyl]oxy]-8'-methylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,8a-hexahydronaphthalene]-4'a-carboxylate is sourced from PubChem (CID 10951529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).