methyl (E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoate

C25H52O5Si2 — CID 101166397

IUPACmethyl (E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoate
SMILESCCC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/CCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52O5Si2/c1-13-17-20(26)23(30-32(11,12)25(5,6)7)21(29-31(9,10)24(2,3)4)18-15-14-16-19-22(27)28-8/h15,18,20-21,23,26H,13-14,16-17,19H2,1-12H3/b18-15+/t20-,21+,23-/m1/s1
InChIKeyXXOCWNOQNAKHOP-XPDFKTDGSA-N
MW488.86 g/mol
LogP6.83
Rot. Bonds13

About methyl (E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoate

methyl (E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoate (PubChem CID 101166397) has the molecular formula C25H52O5Si2 and a molecular weight of 488.86 g/mol. Its IUPAC name is methyl (E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoate.

Molecular Properties

Compound Namemethyl (E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoate
PubChem CID101166397
Molecular FormulaC25H52O5Si2
Molecular Weight488.86 g/mol
Exact Mass488.34
IUPAC Namemethyl (E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoate
SMILESCCC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/CCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52O5Si2/c1-13-17-20(26)23(30-32(11,12)25(5,6)7)21(29-31(9,10)24(2,3)4)18-15-14-16-19-22(27)28-8/h15,18,20-21,23,26H,13-14,16-17,19H2,1-12H3/b18-15+/t20-,21+,23-/m1/s1
InChIKeyXXOCWNOQNAKHOP-XPDFKTDGSA-N
XLogP6.83
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.86
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4S,5E,7S,8S)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 11091533
(2R,3R,4S,5E)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 11363081
methyl (Z)-7-[(1S,4S,5S)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxycyclopent-2-en-1-yl]hept-5-enoate
CID 11762374
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
(2R,3R,4S,5E,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-heptyl-7-hydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 134842208
(2R,3R,4S,5E,9R)-3,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 134974586
methyl (E,5S,6R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dihydroxyoct-2-enoate
CID 135015607
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

Frequently Asked Questions

What is the IUPAC name of methyl (E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoate?
The IUPAC name of methyl (E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoate (CID 101166397) is methyl (E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoate.
What is the SMILES notation for methyl (E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoate?
The canonical SMILES for methyl (E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoate is CCC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/CCCC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoate?
The InChIKey is XXOCWNOQNAKHOP-XPDFKTDGSA-N. The full InChI is InChI=1S/C25H52O5Si2/c1-13-17-20(26)23(30-32(11,12)25(5,6)7)21(29-31(9,10)24(2,3)4)18-15-14-16-19-22(27)28-8/h15,18,20-21,23,26H,13-14,16-17,19H2,1-12H3/b18-15+/t20-,21+,23-/m1/s1.
What are the key properties of methyl (E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoate?
methyl (E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoate has a molecular weight of 488.86 g/mol, XLogP of 6.83, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoate is sourced from PubChem (CID 101166397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).