(3S)-3-[(E)-2-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoic acid

C21H40O5Si — CID 21363981

IUPAC(3S)-3-[(E)-2-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoic acid
SMILESCCCC[C@H](/C=C/[C@@H]1OC(C)(C)O[C@@H]1CO[Si](C)(C)C(C)(C)C)CC(=O)O
InChIInChI=1S/C21H40O5Si/c1-9-10-11-16(14-19(22)23)12-13-17-18(26-21(5,6)25-17)15-24-27(7,8)20(2,3)4/h12-13,16-18H,9-11,14-15H2,1-8H3,(H,22,23)/b13-12+/t16-,17+,18-/m1/s1
InChIKeyWTVIZBCHTLYNFY-KXZRJNSZSA-N
MW400.63 g/mol
LogP5.37
Rot. Bonds10

About (3S)-3-[(E)-2-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoic acid

(3S)-3-[(E)-2-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoic acid (PubChem CID 21363981) has the molecular formula C21H40O5Si and a molecular weight of 400.63 g/mol. Its IUPAC name is (3S)-3-[(E)-2-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoic acid.

Molecular Properties

Compound Name(3S)-3-[(E)-2-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoic acid
PubChem CID21363981
Molecular FormulaC21H40O5Si
Molecular Weight400.63 g/mol
Exact Mass400.26
IUPAC Name(3S)-3-[(E)-2-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoic acid
SMILESCCCC[C@H](/C=C/[C@@H]1OC(C)(C)O[C@@H]1CO[Si](C)(C)C(C)(C)C)CC(=O)O
InChIInChI=1S/C21H40O5Si/c1-9-10-11-16(14-19(22)23)12-13-17-18(26-21(5,6)25-17)15-24-27(7,8)20(2,3)4/h12-13,16-18H,9-11,14-15H2,1-8H3,(H,22,23)/b13-12+/t16-,17+,18-/m1/s1
InChIKeyWTVIZBCHTLYNFY-KXZRJNSZSA-N
XLogP5.37
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.63
LogP ≤ 55.37
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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(E)-2-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoic acid?
The IUPAC name of (3S)-3-[(E)-2-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoic acid (CID 21363981) is (3S)-3-[(E)-2-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoic acid.
What is the SMILES notation for (3S)-3-[(E)-2-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoic acid?
The canonical SMILES for (3S)-3-[(E)-2-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoic acid is CCCC[C@H](/C=C/[C@@H]1OC(C)(C)O[C@@H]1CO[Si](C)(C)C(C)(C)C)CC(=O)O.
What is the InChIKey of (3S)-3-[(E)-2-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoic acid?
The InChIKey is WTVIZBCHTLYNFY-KXZRJNSZSA-N. The full InChI is InChI=1S/C21H40O5Si/c1-9-10-11-16(14-19(22)23)12-13-17-18(26-21(5,6)25-17)15-24-27(7,8)20(2,3)4/h12-13,16-18H,9-11,14-15H2,1-8H3,(H,22,23)/b13-12+/t16-,17+,18-/m1/s1.
What are the key properties of (3S)-3-[(E)-2-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoic acid?
(3S)-3-[(E)-2-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoic acid has a molecular weight of 400.63 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(E)-2-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoic acid is sourced from PubChem (CID 21363981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).