2-[(1R)-3-[(S)-deuterio-[dimethyl(phenyl)silyl]methyl]cyclohex-3-en-1-yl]acetic acid

C17H24O2Si — CID 25239981

IUPAC2-[(1R)-3-[(S)-deuterio-[dimethyl(phenyl)silyl]methyl]cyclohex-3-en-1-yl]acetic acid
SMILES[2H][C@@H](C1=CCC[C@@H](CC(=O)O)C1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C17H24O2Si/c1-20(2,16-9-4-3-5-10-16)13-15-8-6-7-14(11-15)12-17(18)19/h3-5,8-10,14H,6-7,11-13H2,1-2H3,(H,18,19)/t14-/m1/s1/i13D/t13-,14+/m0
InChIKeyYSUKNNBQHPRBQJ-MTBYUUQXSA-N
MW289.47 g/mol
LogP3.80
Rot. Bonds5

About 2-[(1R)-3-[(S)-deuterio-[dimethyl(phenyl)silyl]methyl]cyclohex-3-en-1-yl]acetic acid

2-[(1R)-3-[(S)-deuterio-[dimethyl(phenyl)silyl]methyl]cyclohex-3-en-1-yl]acetic acid (PubChem CID 25239981) has the molecular formula C17H24O2Si and a molecular weight of 289.47 g/mol. Its IUPAC name is 2-[(1R)-3-[(S)-deuterio-[dimethyl(phenyl)silyl]methyl]cyclohex-3-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R)-3-[(S)-deuterio-[dimethyl(phenyl)silyl]methyl]cyclohex-3-en-1-yl]acetic acid
PubChem CID25239981
Molecular FormulaC17H24O2Si
Molecular Weight289.47 g/mol
Exact Mass289.16
IUPAC Name2-[(1R)-3-[(S)-deuterio-[dimethyl(phenyl)silyl]methyl]cyclohex-3-en-1-yl]acetic acid
SMILES[2H][C@@H](C1=CCC[C@@H](CC(=O)O)C1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C17H24O2Si/c1-20(2,16-9-4-3-5-10-16)13-15-8-6-7-14(11-15)12-17(18)19/h3-5,8-10,14H,6-7,11-13H2,1-2H3,(H,18,19)/t14-/m1/s1/i13D/t13-,14+/m0
InChIKeyYSUKNNBQHPRBQJ-MTBYUUQXSA-N
XLogP3.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-[(1R)-3-[(S)-deuterio-[dimethyl(phenyl)silyl]methyl]cyclohex-3-en-1-yl]acetic acid?
The IUPAC name of 2-[(1R)-3-[(S)-deuterio-[dimethyl(phenyl)silyl]methyl]cyclohex-3-en-1-yl]acetic acid (CID 25239981) is 2-[(1R)-3-[(S)-deuterio-[dimethyl(phenyl)silyl]methyl]cyclohex-3-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R)-3-[(S)-deuterio-[dimethyl(phenyl)silyl]methyl]cyclohex-3-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1R)-3-[(S)-deuterio-[dimethyl(phenyl)silyl]methyl]cyclohex-3-en-1-yl]acetic acid is [2H][C@@H](C1=CCC[C@@H](CC(=O)O)C1)[Si](C)(C)c1ccccc1.
What is the InChIKey of 2-[(1R)-3-[(S)-deuterio-[dimethyl(phenyl)silyl]methyl]cyclohex-3-en-1-yl]acetic acid?
The InChIKey is YSUKNNBQHPRBQJ-MTBYUUQXSA-N. The full InChI is InChI=1S/C17H24O2Si/c1-20(2,16-9-4-3-5-10-16)13-15-8-6-7-14(11-15)12-17(18)19/h3-5,8-10,14H,6-7,11-13H2,1-2H3,(H,18,19)/t14-/m1/s1/i13D/t13-,14+/m0.
What are the key properties of 2-[(1R)-3-[(S)-deuterio-[dimethyl(phenyl)silyl]methyl]cyclohex-3-en-1-yl]acetic acid?
2-[(1R)-3-[(S)-deuterio-[dimethyl(phenyl)silyl]methyl]cyclohex-3-en-1-yl]acetic acid has a molecular weight of 289.47 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-3-[(S)-deuterio-[dimethyl(phenyl)silyl]methyl]cyclohex-3-en-1-yl]acetic acid is sourced from PubChem (CID 25239981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).