dimethyl (2R)-2-[(1S)-9-(2,4-dichlorophenyl)-1-hydroxynonyl]-2-hydroxybutanedioate

C21H30Cl2O6 — CID 10647166

IUPACdimethyl (2R)-2-[(1S)-9-(2,4-dichlorophenyl)-1-hydroxynonyl]-2-hydroxybutanedioate
SMILESCOC(=O)C[C@](O)(C(=O)OC)[C@@H](O)CCCCCCCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H30Cl2O6/c1-28-19(25)14-21(27,20(26)29-2)18(24)10-8-6-4-3-5-7-9-15-11-12-16(22)13-17(15)23/h11-13,18,24,27H,3-10,14H2,1-2H3/t18-,21+/m0/s1
InChIKeyACGFJUULCAJUDO-GHTZIAJQSA-N
MW449.37 g/mol
LogP4.09
Rot. Bonds13

About dimethyl (2R)-2-[(1S)-9-(2,4-dichlorophenyl)-1-hydroxynonyl]-2-hydroxybutanedioate

dimethyl (2R)-2-[(1S)-9-(2,4-dichlorophenyl)-1-hydroxynonyl]-2-hydroxybutanedioate (PubChem CID 10647166) has the molecular formula C21H30Cl2O6 and a molecular weight of 449.37 g/mol. Its IUPAC name is dimethyl (2R)-2-[(1S)-9-(2,4-dichlorophenyl)-1-hydroxynonyl]-2-hydroxybutanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-[(1S)-9-(2,4-dichlorophenyl)-1-hydroxynonyl]-2-hydroxybutanedioate
PubChem CID10647166
Molecular FormulaC21H30Cl2O6
Molecular Weight449.37 g/mol
Exact Mass448.14
IUPAC Namedimethyl (2R)-2-[(1S)-9-(2,4-dichlorophenyl)-1-hydroxynonyl]-2-hydroxybutanedioate
SMILESCOC(=O)C[C@](O)(C(=O)OC)[C@@H](O)CCCCCCCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H30Cl2O6/c1-28-19(25)14-21(27,20(26)29-2)18(24)10-8-6-4-3-5-7-9-15-11-12-16(22)13-17(15)23/h11-13,18,24,27H,3-10,14H2,1-2H3/t18-,21+/m0/s1
InChIKeyACGFJUULCAJUDO-GHTZIAJQSA-N
XLogP4.09
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[8-[4-chloro-2-(2,4-dichlorophenyl)phenyl]-2-hydroxyoctyl]-2-hydroxybutanedioate
CID 10792660
(2R,4S)-10-(2,4-dichlorophenyl)-2,4-dihydroxy-2-[(1R)-1-hydroxyethyl]decanoic acid
CID 57320867
methyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylpropanoate
CID 30876031
tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate
CID 91048195
N-tert-butyl-5-(2,4-dichlorophenyl)pentan-1-amine
CID 65305971
methyl 5-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111720533
methyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-hydroxypropanoate
CID 43405682
2-[6-(2,4-dichlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid
CID 10597619
[2-(2-methylpropylamino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 2433513
1-[3-(2,4-dichlorophenyl)propyl]-3-(1-hydroxypropan-2-yl)urea
CID 111566614
4-(2,4-dichlorophenyl)butane-1,2-diol
CID 57073476
7-(2,4-dichlorophenyl)heptane-1-thiol
CID 10731219

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-[(1S)-9-(2,4-dichlorophenyl)-1-hydroxynonyl]-2-hydroxybutanedioate?
The IUPAC name of dimethyl (2R)-2-[(1S)-9-(2,4-dichlorophenyl)-1-hydroxynonyl]-2-hydroxybutanedioate (CID 10647166) is dimethyl (2R)-2-[(1S)-9-(2,4-dichlorophenyl)-1-hydroxynonyl]-2-hydroxybutanedioate.
What is the SMILES notation for dimethyl (2R)-2-[(1S)-9-(2,4-dichlorophenyl)-1-hydroxynonyl]-2-hydroxybutanedioate?
The canonical SMILES for dimethyl (2R)-2-[(1S)-9-(2,4-dichlorophenyl)-1-hydroxynonyl]-2-hydroxybutanedioate is COC(=O)C[C@](O)(C(=O)OC)[C@@H](O)CCCCCCCCc1ccc(Cl)cc1Cl.
What is the InChIKey of dimethyl (2R)-2-[(1S)-9-(2,4-dichlorophenyl)-1-hydroxynonyl]-2-hydroxybutanedioate?
The InChIKey is ACGFJUULCAJUDO-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H30Cl2O6/c1-28-19(25)14-21(27,20(26)29-2)18(24)10-8-6-4-3-5-7-9-15-11-12-16(22)13-17(15)23/h11-13,18,24,27H,3-10,14H2,1-2H3/t18-,21+/m0/s1.
What are the key properties of dimethyl (2R)-2-[(1S)-9-(2,4-dichlorophenyl)-1-hydroxynonyl]-2-hydroxybutanedioate?
dimethyl (2R)-2-[(1S)-9-(2,4-dichlorophenyl)-1-hydroxynonyl]-2-hydroxybutanedioate has a molecular weight of 449.37 g/mol, XLogP of 4.09, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-[(1S)-9-(2,4-dichlorophenyl)-1-hydroxynonyl]-2-hydroxybutanedioate is sourced from PubChem (CID 10647166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).