methyl (1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate

C14H26O6Si — CID 132938980

IUPACmethyl (1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@]1(O)C=CC(O)C(O)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O6Si/c1-13(2,3)21(5,6)20-11-10(16)9(15)7-8-14(11,18)12(17)19-4/h7-11,15-16,18H,1-6H3/t9?,10?,11-,14+/m1/s1
InChIKeyDJUTWAHUVPLCKO-OTFCRSJLSA-N
MW318.44 g/mol
LogP0.57
Rot. Bonds3

About methyl (1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate

methyl (1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate (PubChem CID 132938980) has the molecular formula C14H26O6Si and a molecular weight of 318.44 g/mol. Its IUPAC name is methyl (1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate
PubChem CID132938980
Molecular FormulaC14H26O6Si
Molecular Weight318.44 g/mol
Exact Mass318.15
IUPAC Namemethyl (1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@]1(O)C=CC(O)C(O)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O6Si/c1-13(2,3)21(5,6)20-11-10(16)9(15)7-8-14(11,18)12(17)19-4/h7-11,15-16,18H,1-6H3/t9?,10?,11-,14+/m1/s1
InChIKeyDJUTWAHUVPLCKO-OTFCRSJLSA-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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate (CID 132938980) is methyl (1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate is COC(=O)[C@]1(O)C=CC(O)C(O)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate?
The InChIKey is DJUTWAHUVPLCKO-OTFCRSJLSA-N. The full InChI is InChI=1S/C14H26O6Si/c1-13(2,3)21(5,6)20-11-10(16)9(15)7-8-14(11,18)12(17)19-4/h7-11,15-16,18H,1-6H3/t9?,10?,11-,14+/m1/s1.
What are the key properties of methyl (1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate?
methyl (1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohex-2-ene-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 (1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 132938980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).