(E,3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10-methylundec-4-enoic acid

C18H36O4Si — CID 46192662

IUPAC(E,3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10-methylundec-4-enoic acid
SMILESCC(C)CCC[C@H](/C=C/[C@H](O)CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O4Si/c1-14(2)9-8-10-16(12-11-15(19)13-17(20)21)22-23(6,7)18(3,4)5/h11-12,14-16,19H,8-10,13H2,1-7H3,(H,20,21)/b12-11+/t15-,16+/m0/s1
InChIKeyDKDIWQMSQKGMMG-HMUVLFPJSA-N
MW344.57 g/mol
LogP4.59
Rot. Bonds10

About (E,3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10-methylundec-4-enoic acid

(E,3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10-methylundec-4-enoic acid (PubChem CID 46192662) has the molecular formula C18H36O4Si and a molecular weight of 344.57 g/mol. Its IUPAC name is (E,3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10-methylundec-4-enoic acid.

Molecular Properties

Compound Name(E,3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10-methylundec-4-enoic acid
PubChem CID46192662
Molecular FormulaC18H36O4Si
Molecular Weight344.57 g/mol
Exact Mass344.24
IUPAC Name(E,3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10-methylundec-4-enoic acid
SMILESCC(C)CCC[C@H](/C=C/[C@H](O)CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O4Si/c1-14(2)9-8-10-16(12-11-15(19)13-17(20)21)22-23(6,7)18(3,4)5/h11-12,14-16,19H,8-10,13H2,1-7H3,(H,20,21)/b12-11+/t15-,16+/m0/s1
InChIKeyDKDIWQMSQKGMMG-HMUVLFPJSA-N
XLogP4.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.57
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

methyl (Z)-7-[(1R,2S,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate
CID 10961605
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
(3S,4E,6E,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxydodeca-4,6-dienoic acid
CID 134837095
(E,3R,6R)-3,6-dihydroxy-10-methylundec-4-enoic acid
CID 134857136
(E,2R,3S)-3-hydroxy-2-[(1S)-2-methyl-1-trimethylsilylpropyl]hex-4-enoic acid
CID 134887341
(E,2R,3S)-5-cyclohexyl-3-hydroxy-2-[(1S)-1-trimethylsilylethyl]pent-4-enoic acid
CID 134887354
ethyl (Z,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,6-dimethylhept-5-enoate
CID 134952080
Thromboxane B2, reduced, tetrakis-TMS
CID 91751605
(E,2S,3R)-5-cyclohexyl-3-hydroxy-2-[(1R)-1-trimethylsilylethyl]pent-4-enoic acid
CID 10780449
(E,3R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-4-ene-1,1,9,9-tetracarboxylic acid
CID 87708248
(Z,3S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-4-ene-1,1,9,9-tetracarboxylic acid
CID 87909503
(E,2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyloct-6-enoic acid
CID 88043975

Frequently Asked Questions

What is the IUPAC name of (E,3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10-methylundec-4-enoic acid?
The IUPAC name of (E,3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10-methylundec-4-enoic acid (CID 46192662) is (E,3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10-methylundec-4-enoic acid.
What is the SMILES notation for (E,3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10-methylundec-4-enoic acid?
The canonical SMILES for (E,3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10-methylundec-4-enoic acid is CC(C)CCC[C@H](/C=C/[C@H](O)CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10-methylundec-4-enoic acid?
The InChIKey is DKDIWQMSQKGMMG-HMUVLFPJSA-N. The full InChI is InChI=1S/C18H36O4Si/c1-14(2)9-8-10-16(12-11-15(19)13-17(20)21)22-23(6,7)18(3,4)5/h11-12,14-16,19H,8-10,13H2,1-7H3,(H,20,21)/b12-11+/t15-,16+/m0/s1.
What are the key properties of (E,3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10-methylundec-4-enoic acid?
(E,3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10-methylundec-4-enoic acid has a molecular weight of 344.57 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10-methylundec-4-enoic acid is sourced from PubChem (CID 46192662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).