methyl (3R,4S,5R,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxaspiro[2.5]octane-7-carboxylate

C27H56O6Si3 — CID 139191839

IUPACmethyl (3R,4S,5R,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxaspiro[2.5]octane-7-carboxylate
SMILESCOC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(CO2)C1
InChIInChI=1S/C27H56O6Si3/c1-23(2,3)34(11,12)31-20-17-26(22(28)29-10,33-36(15,16)25(7,8)9)18-27(19-30-27)21(20)32-35(13,14)24(4,5)6/h20-21H,17-19H2,1-16H3/t20-,21+,26-,27-/m1/s1
InChIKeyURSBPMIJIUSAOW-SJRZMVRYSA-N
MW561.00 g/mol
LogP7.26
Rot. Bonds7

About methyl (3R,4S,5R,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxaspiro[2.5]octane-7-carboxylate

methyl (3R,4S,5R,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxaspiro[2.5]octane-7-carboxylate (PubChem CID 139191839) has the molecular formula C27H56O6Si3 and a molecular weight of 561.00 g/mol. Its IUPAC name is methyl (3R,4S,5R,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxaspiro[2.5]octane-7-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S,5R,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxaspiro[2.5]octane-7-carboxylate
PubChem CID139191839
Molecular FormulaC27H56O6Si3
Molecular Weight561.00 g/mol
Exact Mass560.34
IUPAC Namemethyl (3R,4S,5R,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxaspiro[2.5]octane-7-carboxylate
SMILESCOC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(CO2)C1
InChIInChI=1S/C27H56O6Si3/c1-23(2,3)34(11,12)31-20-17-26(22(28)29-10,33-36(15,16)25(7,8)9)18-27(19-30-27)21(20)32-35(13,14)24(4,5)6/h20-21H,17-19H2,1-16H3/t20-,21+,26-,27-/m1/s1
InChIKeyURSBPMIJIUSAOW-SJRZMVRYSA-N
XLogP7.26
TPSA66.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.00
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S,5R,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxaspiro[2.5]octane-7-carboxylate?
The IUPAC name of methyl (3R,4S,5R,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxaspiro[2.5]octane-7-carboxylate (CID 139191839) is methyl (3R,4S,5R,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxaspiro[2.5]octane-7-carboxylate.
What is the SMILES notation for methyl (3R,4S,5R,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxaspiro[2.5]octane-7-carboxylate?
The canonical SMILES for methyl (3R,4S,5R,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxaspiro[2.5]octane-7-carboxylate is COC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(CO2)C1.
What is the InChIKey of methyl (3R,4S,5R,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxaspiro[2.5]octane-7-carboxylate?
The InChIKey is URSBPMIJIUSAOW-SJRZMVRYSA-N. The full InChI is InChI=1S/C27H56O6Si3/c1-23(2,3)34(11,12)31-20-17-26(22(28)29-10,33-36(15,16)25(7,8)9)18-27(19-30-27)21(20)32-35(13,14)24(4,5)6/h20-21H,17-19H2,1-16H3/t20-,21+,26-,27-/m1/s1.
What are the key properties of methyl (3R,4S,5R,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxaspiro[2.5]octane-7-carboxylate?
methyl (3R,4S,5R,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxaspiro[2.5]octane-7-carboxylate has a molecular weight of 561.00 g/mol, XLogP of 7.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S,5R,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxaspiro[2.5]octane-7-carboxylate is sourced from PubChem (CID 139191839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).