7-[(2R,4R,5S)-4-tert-butyl-2-(dimethylsilyloxymethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid

C19H36O5Si — CID 173388941

IUPAC7-[(2R,4R,5S)-4-tert-butyl-2-(dimethylsilyloxymethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid
SMILESC[SiH](C)OC[C@]1(C)OC[C@H](CC=CCCCC(=O)O)[C@H](C(C)(C)C)O1
InChIInChI=1S/C19H36O5Si/c1-18(2,3)17-15(11-9-7-8-10-12-16(20)21)13-22-19(4,24-17)14-23-25(5)6/h7,9,15,17,25H,8,10-14H2,1-6H3,(H,20,21)/t15-,17+,19+/m0/s1
InChIKeyWXUMMEPEIYXFQG-KVSKMBFKSA-N
MW372.58 g/mol
LogP3.98
Rot. Bonds9

About 7-[(2R,4R,5S)-4-tert-butyl-2-(dimethylsilyloxymethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid

7-[(2R,4R,5S)-4-tert-butyl-2-(dimethylsilyloxymethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid (PubChem CID 173388941) has the molecular formula C19H36O5Si and a molecular weight of 372.58 g/mol. Its IUPAC name is 7-[(2R,4R,5S)-4-tert-butyl-2-(dimethylsilyloxymethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(2R,4R,5S)-4-tert-butyl-2-(dimethylsilyloxymethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid
PubChem CID173388941
Molecular FormulaC19H36O5Si
Molecular Weight372.58 g/mol
Exact Mass372.23
IUPAC Name7-[(2R,4R,5S)-4-tert-butyl-2-(dimethylsilyloxymethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid
SMILESC[SiH](C)OC[C@]1(C)OC[C@H](CC=CCCCC(=O)O)[C@H](C(C)(C)C)O1
InChIInChI=1S/C19H36O5Si/c1-18(2,3)17-15(11-9-7-8-10-12-16(20)21)13-22-19(4,24-17)14-23-25(5)6/h7,9,15,17,25H,8,10-14H2,1-6H3,(H,20,21)/t15-,17+,19+/m0/s1
InChIKeyWXUMMEPEIYXFQG-KVSKMBFKSA-N
XLogP3.98
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.58
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R,4R,5S)-4-tert-butyl-2-(dimethylsilyloxymethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid?
The IUPAC name of 7-[(2R,4R,5S)-4-tert-butyl-2-(dimethylsilyloxymethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid (CID 173388941) is 7-[(2R,4R,5S)-4-tert-butyl-2-(dimethylsilyloxymethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(2R,4R,5S)-4-tert-butyl-2-(dimethylsilyloxymethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(2R,4R,5S)-4-tert-butyl-2-(dimethylsilyloxymethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid is C[SiH](C)OC[C@]1(C)OC[C@H](CC=CCCCC(=O)O)[C@H](C(C)(C)C)O1.
What is the InChIKey of 7-[(2R,4R,5S)-4-tert-butyl-2-(dimethylsilyloxymethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid?
The InChIKey is WXUMMEPEIYXFQG-KVSKMBFKSA-N. The full InChI is InChI=1S/C19H36O5Si/c1-18(2,3)17-15(11-9-7-8-10-12-16(20)21)13-22-19(4,24-17)14-23-25(5)6/h7,9,15,17,25H,8,10-14H2,1-6H3,(H,20,21)/t15-,17+,19+/m0/s1.
What are the key properties of 7-[(2R,4R,5S)-4-tert-butyl-2-(dimethylsilyloxymethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid?
7-[(2R,4R,5S)-4-tert-butyl-2-(dimethylsilyloxymethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid has a molecular weight of 372.58 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,4R,5S)-4-tert-butyl-2-(dimethylsilyloxymethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoic acid is sourced from PubChem (CID 173388941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).