methyl 2-[(1S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylidenecyclohexyl]acetate

C16H30O4Si — CID 11449859

IUPACmethyl 2-[(1S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylidenecyclohexyl]acetate
SMILESC=C1[C@H](CC(=O)OC)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C16H30O4Si/c1-11-12(9-15(18)19-5)8-13(10-14(11)17)20-21(6,7)16(2,3)4/h12-14,17H,1,8-10H2,2-7H3/t12-,13+,14-/m0/s1
InChIKeyJXSTUZSRISUFTD-MJBXVCDLSA-N
MW314.50 g/mol
LogP3.27
Rot. Bonds4

About methyl 2-[(1S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylidenecyclohexyl]acetate

methyl 2-[(1S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylidenecyclohexyl]acetate (PubChem CID 11449859) has the molecular formula C16H30O4Si and a molecular weight of 314.50 g/mol. Its IUPAC name is methyl 2-[(1S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylidenecyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylidenecyclohexyl]acetate
PubChem CID11449859
Molecular FormulaC16H30O4Si
Molecular Weight314.50 g/mol
Exact Mass314.19
IUPAC Namemethyl 2-[(1S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylidenecyclohexyl]acetate
SMILESC=C1[C@H](CC(=O)OC)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C16H30O4Si/c1-11-12(9-15(18)19-5)8-13(10-14(11)17)20-21(6,7)16(2,3)4/h12-14,17H,1,8-10H2,2-7H3/t12-,13+,14-/m0/s1
InChIKeyJXSTUZSRISUFTD-MJBXVCDLSA-N
XLogP3.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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 2-[(1S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylidenecyclohexyl]acetate?
The IUPAC name of methyl 2-[(1S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylidenecyclohexyl]acetate (CID 11449859) is methyl 2-[(1S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylidenecyclohexyl]acetate.
What is the SMILES notation for methyl 2-[(1S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylidenecyclohexyl]acetate?
The canonical SMILES for methyl 2-[(1S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylidenecyclohexyl]acetate is C=C1[C@H](CC(=O)OC)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O.
What is the InChIKey of methyl 2-[(1S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylidenecyclohexyl]acetate?
The InChIKey is JXSTUZSRISUFTD-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H30O4Si/c1-11-12(9-15(18)19-5)8-13(10-14(11)17)20-21(6,7)16(2,3)4/h12-14,17H,1,8-10H2,2-7H3/t12-,13+,14-/m0/s1.
What are the key properties of methyl 2-[(1S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylidenecyclohexyl]acetate?
methyl 2-[(1S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylidenecyclohexyl]acetate has a molecular weight of 314.50 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylidenecyclohexyl]acetate is sourced from PubChem (CID 11449859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).