methyl (1R,3R,4S,5R)-3-[butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylate

C15H30O5Si — CID 59994405

IUPACmethyl (1R,3R,4S,5R)-3-[butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylate
SMILESCCCC[Si](C)(C)O[C@@H]1C[C@@](O)(C(=O)OC)C[C@@H](C)[C@@H]1O
InChIInChI=1S/C15H30O5Si/c1-6-7-8-21(4,5)20-12-10-15(18,14(17)19-3)9-11(2)13(12)16/h11-13,16,18H,6-10H2,1-5H3/t11-,12-,13+,15-/m1/s1
InChIKeyLATNXUGOIWHNDU-GUIRCDHDSA-N
MW318.49 g/mol
LogP2.07
Rot. Bonds6

About methyl (1R,3R,4S,5R)-3-[butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylate

methyl (1R,3R,4S,5R)-3-[butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylate (PubChem CID 59994405) has the molecular formula C15H30O5Si and a molecular weight of 318.49 g/mol. Its IUPAC name is methyl (1R,3R,4S,5R)-3-[butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,4S,5R)-3-[butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylate
PubChem CID59994405
Molecular FormulaC15H30O5Si
Molecular Weight318.49 g/mol
Exact Mass318.19
IUPAC Namemethyl (1R,3R,4S,5R)-3-[butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylate
SMILESCCCC[Si](C)(C)O[C@@H]1C[C@@](O)(C(=O)OC)C[C@@H](C)[C@@H]1O
InChIInChI=1S/C15H30O5Si/c1-6-7-8-21(4,5)20-12-10-15(18,14(17)19-3)9-11(2)13(12)16/h11-13,16,18H,6-10H2,1-5H3/t11-,12-,13+,15-/m1/s1
InChIKeyLATNXUGOIWHNDU-GUIRCDHDSA-N
XLogP2.07
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (1R,3R,4S,5R)-3-[butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,3R,4S,5R)-3-[butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylate (CID 59994405) is methyl (1R,3R,4S,5R)-3-[butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,3R,4S,5R)-3-[butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,3R,4S,5R)-3-[butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylate is CCCC[Si](C)(C)O[C@@H]1C[C@@](O)(C(=O)OC)C[C@@H](C)[C@@H]1O.
What is the InChIKey of methyl (1R,3R,4S,5R)-3-[butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylate?
The InChIKey is LATNXUGOIWHNDU-GUIRCDHDSA-N. The full InChI is InChI=1S/C15H30O5Si/c1-6-7-8-21(4,5)20-12-10-15(18,14(17)19-3)9-11(2)13(12)16/h11-13,16,18H,6-10H2,1-5H3/t11-,12-,13+,15-/m1/s1.
What are the key properties of methyl (1R,3R,4S,5R)-3-[butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylate?
methyl (1R,3R,4S,5R)-3-[butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylate has a molecular weight of 318.49 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,4S,5R)-3-[butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 59994405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).