methyl (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trihydroxycyclohexene-1-carboxylate

C14H26O6Si — CID 11244068

IUPACmethyl (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trihydroxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O
InChIInChI=1S/C14H26O6Si/c1-14(2,3)21(5,6)20-12-10(16)8(13(18)19-4)7-9(15)11(12)17/h7,9-12,15-17H,1-6H3/t9-,10-,11+,12+/m0/s1
InChIKeyJYLVBHYTBQDRLR-NNYUYHANSA-N
MW318.44 g/mol
LogP0.57
Rot. Bonds3

About methyl (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trihydroxycyclohexene-1-carboxylate

methyl (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trihydroxycyclohexene-1-carboxylate (PubChem CID 11244068) has the molecular formula C14H26O6Si and a molecular weight of 318.44 g/mol. Its IUPAC name is methyl (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trihydroxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trihydroxycyclohexene-1-carboxylate
PubChem CID11244068
Molecular FormulaC14H26O6Si
Molecular Weight318.44 g/mol
Exact Mass318.15
IUPAC Namemethyl (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trihydroxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O
InChIInChI=1S/C14H26O6Si/c1-14(2,3)21(5,6)20-12-10(16)8(13(18)19-4)7-9(15)11(12)17/h7,9-12,15-17H,1-6H3/t9-,10-,11+,12+/m0/s1
InChIKeyJYLVBHYTBQDRLR-NNYUYHANSA-N
XLogP0.57
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trihydroxycyclohexene-1-carboxylate?
The IUPAC name of methyl (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trihydroxycyclohexene-1-carboxylate (CID 11244068) is methyl (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trihydroxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trihydroxycyclohexene-1-carboxylate?
The canonical SMILES for methyl (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trihydroxycyclohexene-1-carboxylate is COC(=O)C1=C[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O.
What is the InChIKey of methyl (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trihydroxycyclohexene-1-carboxylate?
The InChIKey is JYLVBHYTBQDRLR-NNYUYHANSA-N. The full InChI is InChI=1S/C14H26O6Si/c1-14(2,3)21(5,6)20-12-10(16)8(13(18)19-4)7-9(15)11(12)17/h7,9-12,15-17H,1-6H3/t9-,10-,11+,12+/m0/s1.
What are the key properties of methyl (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trihydroxycyclohexene-1-carboxylate?
methyl (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trihydroxycyclohexene-1-carboxylate has a molecular weight of 318.44 g/mol, XLogP of 0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trihydroxycyclohexene-1-carboxylate is sourced from PubChem (CID 11244068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).