methyl (2Z)-2-[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-methylidenecyclohexylidene]acetate

C17H30O3Si — CID 58446628

IUPACmethyl (2Z)-2-[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-methylidenecyclohexylidene]acetate
SMILESC=C1[C@H](C)C/C(=C/C(=O)OC)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O3Si/c1-12-9-14(11-16(18)19-6)10-15(13(12)2)20-21(7,8)17(3,4)5/h11-12,15H,2,9-10H2,1,3-8H3/b14-11-/t12-,15-/m1/s1
InChIKeyPUWFZYRNNLCPPD-DNWXMTRLSA-N
MW310.51 g/mol
LogP4.46
Rot. Bonds3

About methyl (2Z)-2-[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-methylidenecyclohexylidene]acetate

methyl (2Z)-2-[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-methylidenecyclohexylidene]acetate (PubChem CID 58446628) has the molecular formula C17H30O3Si and a molecular weight of 310.51 g/mol. Its IUPAC name is methyl (2Z)-2-[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-methylidenecyclohexylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-methylidenecyclohexylidene]acetate
PubChem CID58446628
Molecular FormulaC17H30O3Si
Molecular Weight310.51 g/mol
Exact Mass310.20
IUPAC Namemethyl (2Z)-2-[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-methylidenecyclohexylidene]acetate
SMILESC=C1[C@H](C)C/C(=C/C(=O)OC)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O3Si/c1-12-9-14(11-16(18)19-6)10-15(13(12)2)20-21(7,8)17(3,4)5/h11-12,15H,2,9-10H2,1,3-8H3/b14-11-/t12-,15-/m1/s1
InChIKeyPUWFZYRNNLCPPD-DNWXMTRLSA-N
XLogP4.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-methylidenecyclohexylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-methylidenecyclohexylidene]acetate (CID 58446628) is methyl (2Z)-2-[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-methylidenecyclohexylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-methylidenecyclohexylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-methylidenecyclohexylidene]acetate is C=C1[C@H](C)C/C(=C/C(=O)OC)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2Z)-2-[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-methylidenecyclohexylidene]acetate?
The InChIKey is PUWFZYRNNLCPPD-DNWXMTRLSA-N. The full InChI is InChI=1S/C17H30O3Si/c1-12-9-14(11-16(18)19-6)10-15(13(12)2)20-21(7,8)17(3,4)5/h11-12,15H,2,9-10H2,1,3-8H3/b14-11-/t12-,15-/m1/s1.
What are the key properties of methyl (2Z)-2-[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-methylidenecyclohexylidene]acetate?
methyl (2Z)-2-[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-methylidenecyclohexylidene]acetate has a molecular weight of 310.51 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-methylidenecyclohexylidene]acetate is sourced from PubChem (CID 58446628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).