methyl (1R,3R,5R)-3-[butyl(dimethyl)silyl]oxy-1-hydroxy-5-methyl-4-methylidenecyclohexane-1-carboxylate

C16H30O4Si — CID 59994409

IUPACmethyl (1R,3R,5R)-3-[butyl(dimethyl)silyl]oxy-1-hydroxy-5-methyl-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1[C@H](C)C[C@](O)(C(=O)OC)C[C@H]1O[Si](C)(C)CCCC
InChIInChI=1S/C16H30O4Si/c1-7-8-9-21(5,6)20-14-11-16(18,15(17)19-4)10-12(2)13(14)3/h12,14,18H,3,7-11H2,1-2,4-6H3/t12-,14-,16-/m1/s1
InChIKeyHMOAYXFSBJZIIP-XNRPHZJLSA-N
MW314.50 g/mol
LogP3.27
Rot. Bonds6

About methyl (1R,3R,5R)-3-[butyl(dimethyl)silyl]oxy-1-hydroxy-5-methyl-4-methylidenecyclohexane-1-carboxylate

methyl (1R,3R,5R)-3-[butyl(dimethyl)silyl]oxy-1-hydroxy-5-methyl-4-methylidenecyclohexane-1-carboxylate (PubChem CID 59994409) has the molecular formula C16H30O4Si and a molecular weight of 314.50 g/mol. Its IUPAC name is methyl (1R,3R,5R)-3-[butyl(dimethyl)silyl]oxy-1-hydroxy-5-methyl-4-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,5R)-3-[butyl(dimethyl)silyl]oxy-1-hydroxy-5-methyl-4-methylidenecyclohexane-1-carboxylate
PubChem CID59994409
Molecular FormulaC16H30O4Si
Molecular Weight314.50 g/mol
Exact Mass314.19
IUPAC Namemethyl (1R,3R,5R)-3-[butyl(dimethyl)silyl]oxy-1-hydroxy-5-methyl-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1[C@H](C)C[C@](O)(C(=O)OC)C[C@H]1O[Si](C)(C)CCCC
InChIInChI=1S/C16H30O4Si/c1-7-8-9-21(5,6)20-14-11-16(18,15(17)19-4)10-12(2)13(14)3/h12,14,18H,3,7-11H2,1-2,4-6H3/t12-,14-,16-/m1/s1
InChIKeyHMOAYXFSBJZIIP-XNRPHZJLSA-N
XLogP3.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (1R,3R,5R)-3-[butyl(dimethyl)silyl]oxy-1-hydroxy-5-methyl-4-methylidenecyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,3R,5R)-3-[butyl(dimethyl)silyl]oxy-1-hydroxy-5-methyl-4-methylidenecyclohexane-1-carboxylate (CID 59994409) is methyl (1R,3R,5R)-3-[butyl(dimethyl)silyl]oxy-1-hydroxy-5-methyl-4-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,3R,5R)-3-[butyl(dimethyl)silyl]oxy-1-hydroxy-5-methyl-4-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,3R,5R)-3-[butyl(dimethyl)silyl]oxy-1-hydroxy-5-methyl-4-methylidenecyclohexane-1-carboxylate is C=C1[C@H](C)C[C@](O)(C(=O)OC)C[C@H]1O[Si](C)(C)CCCC.
What is the InChIKey of methyl (1R,3R,5R)-3-[butyl(dimethyl)silyl]oxy-1-hydroxy-5-methyl-4-methylidenecyclohexane-1-carboxylate?
The InChIKey is HMOAYXFSBJZIIP-XNRPHZJLSA-N. The full InChI is InChI=1S/C16H30O4Si/c1-7-8-9-21(5,6)20-14-11-16(18,15(17)19-4)10-12(2)13(14)3/h12,14,18H,3,7-11H2,1-2,4-6H3/t12-,14-,16-/m1/s1.
What are the key properties of methyl (1R,3R,5R)-3-[butyl(dimethyl)silyl]oxy-1-hydroxy-5-methyl-4-methylidenecyclohexane-1-carboxylate?
methyl (1R,3R,5R)-3-[butyl(dimethyl)silyl]oxy-1-hydroxy-5-methyl-4-methylidenecyclohexane-1-carboxylate has a molecular weight of 314.50 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,5R)-3-[butyl(dimethyl)silyl]oxy-1-hydroxy-5-methyl-4-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 59994409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).