methyl 2-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexylidene]acetate

C16H30O3Si — CID 66935984

IUPACmethyl 2-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexylidene]acetate
SMILESCOC(=O)C=C1CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C16H30O3Si/c1-12-10-13(11-15(17)18-5)8-9-14(12)19-20(6,7)16(2,3)4/h11-12,14H,8-10H2,1-7H3/t12-,14+/m0/s1
InChIKeyHPNOBBTUHRCCTO-GXTWGEPZSA-N
MW298.50 g/mol
LogP4.30
Rot. Bonds3

About methyl 2-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexylidene]acetate

methyl 2-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexylidene]acetate (PubChem CID 66935984) has the molecular formula C16H30O3Si and a molecular weight of 298.50 g/mol. Its IUPAC name is methyl 2-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexylidene]acetate
PubChem CID66935984
Molecular FormulaC16H30O3Si
Molecular Weight298.50 g/mol
Exact Mass298.20
IUPAC Namemethyl 2-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexylidene]acetate
SMILESCOC(=O)C=C1CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C16H30O3Si/c1-12-10-13(11-15(17)18-5)8-9-14(12)19-20(6,7)16(2,3)4/h11-12,14H,8-10H2,1-7H3/t12-,14+/m0/s1
InChIKeyHPNOBBTUHRCCTO-GXTWGEPZSA-N
XLogP4.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 2-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexylidene]acetate?
The IUPAC name of methyl 2-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexylidene]acetate (CID 66935984) is methyl 2-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexylidene]acetate.
What is the SMILES notation for methyl 2-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexylidene]acetate?
The canonical SMILES for methyl 2-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexylidene]acetate is COC(=O)C=C1CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C1.
What is the InChIKey of methyl 2-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexylidene]acetate?
The InChIKey is HPNOBBTUHRCCTO-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H30O3Si/c1-12-10-13(11-15(17)18-5)8-9-14(12)19-20(6,7)16(2,3)4/h11-12,14H,8-10H2,1-7H3/t12-,14+/m0/s1.
What are the key properties of methyl 2-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexylidene]acetate?
methyl 2-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexylidene]acetate has a molecular weight of 298.50 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexylidene]acetate is sourced from PubChem (CID 66935984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).