methyl (E,4S)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-methyloct-6-enoate

C16H32O4Si — CID 11313132

IUPACmethyl (E,4S)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-methyloct-6-enoate
SMILESCOC(=O)CC[C@H](O)C/C(C)=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H32O4Si/c1-13(12-14(17)8-9-15(18)19-5)10-11-20-21(6,7)16(2,3)4/h10,14,17H,8-9,11-12H2,1-7H3/b13-10+/t14-/m0/s1
InChIKeyNHQYZTDCPPYIQS-UELRPHRMSA-N
MW316.51 g/mol
LogP3.66
Rot. Bonds8

About methyl (E,4S)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-methyloct-6-enoate

methyl (E,4S)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-methyloct-6-enoate (PubChem CID 11313132) has the molecular formula C16H32O4Si and a molecular weight of 316.51 g/mol. Its IUPAC name is methyl (E,4S)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-methyloct-6-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-methyloct-6-enoate
PubChem CID11313132
Molecular FormulaC16H32O4Si
Molecular Weight316.51 g/mol
Exact Mass316.21
IUPAC Namemethyl (E,4S)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-methyloct-6-enoate
SMILESCOC(=O)CC[C@H](O)C/C(C)=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H32O4Si/c1-13(12-14(17)8-9-15(18)19-5)10-11-20-21(6,7)16(2,3)4/h10,14,17H,8-9,11-12H2,1-7H3/b13-10+/t14-/m0/s1
InChIKeyNHQYZTDCPPYIQS-UELRPHRMSA-N
XLogP3.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 53.66
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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Related Compounds

tri(propan-2-yl)silyl (E)-10-hydroxy-9-methyldec-8-enoate
CID 11089606
methyl (E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxydec-3-enoate
CID 46180430
(E,9R,12R,13R)-9-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxyoctadec-10-enoic acid
CID 134839438
ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate
CID 134962603
methyl (5Z,9R,11S,13E,15S)-9-[tert-butyl(dimethyl)silyl]oxy-11,15-dihydroxyicosa-5,13-dienoate
CID 135045945
methyl (6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11-dimethyldodeca-6,10-dienoate
CID 14805432
(12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoic acid
CID 11189522
(9S,12S,13S)-(E)-12,13-di-tert-butyldimethylsiloxy-9-hydroxy-10-octadecaenoic Acid t-butyl Ester
CID 11377032
methyl (9R,12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoate
CID 11453494
2-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
CID 18636602
2-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
CID 18636606
2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
CID 18636641

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-methyloct-6-enoate?
The IUPAC name of methyl (E,4S)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-methyloct-6-enoate (CID 11313132) is methyl (E,4S)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-methyloct-6-enoate.
What is the SMILES notation for methyl (E,4S)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-methyloct-6-enoate?
The canonical SMILES for methyl (E,4S)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-methyloct-6-enoate is COC(=O)CC[C@H](O)C/C(C)=C/CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,4S)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-methyloct-6-enoate?
The InChIKey is NHQYZTDCPPYIQS-UELRPHRMSA-N. The full InChI is InChI=1S/C16H32O4Si/c1-13(12-14(17)8-9-15(18)19-5)10-11-20-21(6,7)16(2,3)4/h10,14,17H,8-9,11-12H2,1-7H3/b13-10+/t14-/m0/s1.
What are the key properties of methyl (E,4S)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-methyloct-6-enoate?
methyl (E,4S)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-methyloct-6-enoate has a molecular weight of 316.51 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-methyloct-6-enoate is sourced from PubChem (CID 11313132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).