methyl (E,5R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6,6-dimethylhept-2-enoate

C16H32O4Si — CID 25170254

IUPACmethyl (E,5R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6,6-dimethylhept-2-enoate
SMILESCOC(=O)/C=C/C[C@@H](O)C(C)(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H32O4Si/c1-15(2,3)21(7,8)20-12-16(4,5)13(17)10-9-11-14(18)19-6/h9,11,13,17H,10,12H2,1-8H3/b11-9+/t13-/m1/s1
InChIKeyLHQUDCLNYBZNAM-YGNAEDSMSA-N
MW316.51 g/mol
LogP3.51
Rot. Bonds7

About methyl (E,5R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6,6-dimethylhept-2-enoate

methyl (E,5R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6,6-dimethylhept-2-enoate (PubChem CID 25170254) has the molecular formula C16H32O4Si and a molecular weight of 316.51 g/mol. Its IUPAC name is methyl (E,5R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6,6-dimethylhept-2-enoate.

Molecular Properties

Compound Namemethyl (E,5R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6,6-dimethylhept-2-enoate
PubChem CID25170254
Molecular FormulaC16H32O4Si
Molecular Weight316.51 g/mol
Exact Mass316.21
IUPAC Namemethyl (E,5R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6,6-dimethylhept-2-enoate
SMILESCOC(=O)/C=C/C[C@@H](O)C(C)(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H32O4Si/c1-15(2,3)21(7,8)20-12-16(4,5)13(17)10-9-11-14(18)19-6/h9,11,13,17H,10,12H2,1-8H3/b11-9+/t13-/m1/s1
InChIKeyLHQUDCLNYBZNAM-YGNAEDSMSA-N
XLogP3.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl (2E)(4S)-6-hydroxy-5,5-dimethyl-4-(1,1,2,2-tetramethyl-1-silapropoxy)hex-2-enoate
CID 10935552
methyl (2E,5R,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate
CID 11337693
methyl (2E,5S,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate
CID 11372151
methyl (2E,5S,6S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate
CID 173665169
methyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-methyloct-2-enoate
CID 10958075
ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate
CID 11080521
ethyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6-methylhept-2-enoate
CID 11141640
methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate
CID 11259620
methyl (E,4R,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-enoate
CID 11290062
ethyl (E,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-enoate
CID 11358559
methyl (2E,4S,5R,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethyldeca-2,8-dienoate
CID 11394194
ethyl (E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoate
CID 24756275

Frequently Asked Questions

What is the IUPAC name of methyl (E,5R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6,6-dimethylhept-2-enoate?
The IUPAC name of methyl (E,5R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6,6-dimethylhept-2-enoate (CID 25170254) is methyl (E,5R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6,6-dimethylhept-2-enoate.
What is the SMILES notation for methyl (E,5R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6,6-dimethylhept-2-enoate?
The canonical SMILES for methyl (E,5R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6,6-dimethylhept-2-enoate is COC(=O)/C=C/C[C@@H](O)C(C)(C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,5R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6,6-dimethylhept-2-enoate?
The InChIKey is LHQUDCLNYBZNAM-YGNAEDSMSA-N. The full InChI is InChI=1S/C16H32O4Si/c1-15(2,3)21(7,8)20-12-16(4,5)13(17)10-9-11-14(18)19-6/h9,11,13,17H,10,12H2,1-8H3/b11-9+/t13-/m1/s1.
What are the key properties of methyl (E,5R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6,6-dimethylhept-2-enoate?
methyl (E,5R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6,6-dimethylhept-2-enoate has a molecular weight of 316.51 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6,6-dimethylhept-2-enoate is sourced from PubChem (CID 25170254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).