ethyl 3-hydroxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate

C23H46O5Si — CID 10477822

IUPACethyl 3-hydroxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate
SMILESCCOC(=O)C(C[Si](C)(C)C)C(O)CCCCCCCCCOC1CCCCO1
InChIInChI=1S/C23H46O5Si/c1-5-26-23(25)20(19-29(2,3)4)21(24)15-11-9-7-6-8-10-13-17-27-22-16-12-14-18-28-22/h20-22,24H,5-19H2,1-4H3
InChIKeyWJNLXXZYJKKIRS-UHFFFAOYSA-N
MW430.70 g/mol
LogP5.53
Rot. Bonds16

About ethyl 3-hydroxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate

ethyl 3-hydroxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate (PubChem CID 10477822) has the molecular formula C23H46O5Si and a molecular weight of 430.70 g/mol. Its IUPAC name is ethyl 3-hydroxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate
PubChem CID10477822
Molecular FormulaC23H46O5Si
Molecular Weight430.70 g/mol
Exact Mass430.31
IUPAC Nameethyl 3-hydroxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate
SMILESCCOC(=O)C(C[Si](C)(C)C)C(O)CCCCCCCCCOC1CCCCO1
InChIInChI=1S/C23H46O5Si/c1-5-26-23(25)20(19-29(2,3)4)21(24)15-11-9-7-6-8-10-13-17-27-22-16-12-14-18-28-22/h20-22,24H,5-19H2,1-4H3
InChIKeyWJNLXXZYJKKIRS-UHFFFAOYSA-N
XLogP5.53
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.70
LogP ≤ 55.53
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'}

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Related Compounds

(9S)-12-[tert-butyl(dimethyl)silyl]oxy-13,13-difluoro-9-[(1R)-1-(oxan-2-yloxy)-3-oxopropyl]heptadecanoic acid
CID 89297497
(3S,4S,6S,8R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undecanoic acid
CID 11248466
ethyl (2S)-2-[(2S,4R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-hydroxy-4-tri(propan-2-yl)silyloxyoxan-2-yl]propanoate
CID 11353518
ethyl (2R)-2-[(2S,4R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-hydroxy-4-tri(propan-2-yl)silyloxyoxan-2-yl]propanoate
CID 11753319
methyl (2R,3S,4S,5S)-7-hydroxy-5-(methoxymethoxy)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyheptanoate
CID 42600666
2-Trimethylsilylethyl 3-hydroxy-10,10-dimethoxydecanoate
CID 134974912
tert-butyl (3S,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoate
CID 134990271
(2R,3S,4S,6S)-2,4,6-trimethyl-3-(oxan-2-yloxy)octanoic acid
CID 162397395
Ethyl 3-hydroxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate
CID 10074163
Ethyl 3-methylsulfonyloxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate
CID 10076615
Ethyl 3-methylsulfonyloxy-9-(oxan-2-yloxy)-2-(trimethylsilylmethyl)nonanoate
CID 10434719
(2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoic acid
CID 10935048

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate?
The IUPAC name of ethyl 3-hydroxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate (CID 10477822) is ethyl 3-hydroxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate.
What is the SMILES notation for ethyl 3-hydroxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate?
The canonical SMILES for ethyl 3-hydroxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate is CCOC(=O)C(C[Si](C)(C)C)C(O)CCCCCCCCCOC1CCCCO1.
What is the InChIKey of ethyl 3-hydroxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate?
The InChIKey is WJNLXXZYJKKIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O5Si/c1-5-26-23(25)20(19-29(2,3)4)21(24)15-11-9-7-6-8-10-13-17-27-22-16-12-14-18-28-22/h20-22,24H,5-19H2,1-4H3.
What are the key properties of ethyl 3-hydroxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate?
ethyl 3-hydroxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate has a molecular weight of 430.70 g/mol, XLogP of 5.53, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate is sourced from PubChem (CID 10477822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).