(2R,4S)-10-(2,4-dichlorophenyl)-2,4-dihydroxy-2-[(1R)-1-hydroxyethyl]decanoic acid

C18H26Cl2O5 — CID 57320867

IUPAC(2R,4S)-10-(2,4-dichlorophenyl)-2,4-dihydroxy-2-[(1R)-1-hydroxyethyl]decanoic acid
SMILESC[C@@H](O)[C@](O)(C[C@@H](O)CCCCCCc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C18H26Cl2O5/c1-12(21)18(25,17(23)24)11-15(22)7-5-3-2-4-6-13-8-9-14(19)10-16(13)20/h8-10,12,15,21-22,25H,2-7,11H2,1H3,(H,23,24)/t12-,15+,18-/m1/s1
InChIKeyWNAVLQSPGAFVEQ-HNJNHCNJSA-N
MW393.31 g/mol
LogP3.43
Rot. Bonds11

About (2R,4S)-10-(2,4-dichlorophenyl)-2,4-dihydroxy-2-[(1R)-1-hydroxyethyl]decanoic acid

(2R,4S)-10-(2,4-dichlorophenyl)-2,4-dihydroxy-2-[(1R)-1-hydroxyethyl]decanoic acid (PubChem CID 57320867) has the molecular formula C18H26Cl2O5 and a molecular weight of 393.31 g/mol. Its IUPAC name is (2R,4S)-10-(2,4-dichlorophenyl)-2,4-dihydroxy-2-[(1R)-1-hydroxyethyl]decanoic acid.

Molecular Properties

Compound Name(2R,4S)-10-(2,4-dichlorophenyl)-2,4-dihydroxy-2-[(1R)-1-hydroxyethyl]decanoic acid
PubChem CID57320867
Molecular FormulaC18H26Cl2O5
Molecular Weight393.31 g/mol
Exact Mass392.12
IUPAC Name(2R,4S)-10-(2,4-dichlorophenyl)-2,4-dihydroxy-2-[(1R)-1-hydroxyethyl]decanoic acid
SMILESC[C@@H](O)[C@](O)(C[C@@H](O)CCCCCCc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C18H26Cl2O5/c1-12(21)18(25,17(23)24)11-15(22)7-5-3-2-4-6-13-8-9-14(19)10-16(13)20/h8-10,12,15,21-22,25H,2-7,11H2,1H3,(H,23,24)/t12-,15+,18-/m1/s1
InChIKeyWNAVLQSPGAFVEQ-HNJNHCNJSA-N
XLogP3.43
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-10-(2,4-dichlorophenyl)-2,4-dihydroxy-2-[(1R)-1-hydroxyethyl]decanoic acid?
The IUPAC name of (2R,4S)-10-(2,4-dichlorophenyl)-2,4-dihydroxy-2-[(1R)-1-hydroxyethyl]decanoic acid (CID 57320867) is (2R,4S)-10-(2,4-dichlorophenyl)-2,4-dihydroxy-2-[(1R)-1-hydroxyethyl]decanoic acid.
What is the SMILES notation for (2R,4S)-10-(2,4-dichlorophenyl)-2,4-dihydroxy-2-[(1R)-1-hydroxyethyl]decanoic acid?
The canonical SMILES for (2R,4S)-10-(2,4-dichlorophenyl)-2,4-dihydroxy-2-[(1R)-1-hydroxyethyl]decanoic acid is C[C@@H](O)[C@](O)(C[C@@H](O)CCCCCCc1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of (2R,4S)-10-(2,4-dichlorophenyl)-2,4-dihydroxy-2-[(1R)-1-hydroxyethyl]decanoic acid?
The InChIKey is WNAVLQSPGAFVEQ-HNJNHCNJSA-N. The full InChI is InChI=1S/C18H26Cl2O5/c1-12(21)18(25,17(23)24)11-15(22)7-5-3-2-4-6-13-8-9-14(19)10-16(13)20/h8-10,12,15,21-22,25H,2-7,11H2,1H3,(H,23,24)/t12-,15+,18-/m1/s1.
What are the key properties of (2R,4S)-10-(2,4-dichlorophenyl)-2,4-dihydroxy-2-[(1R)-1-hydroxyethyl]decanoic acid?
(2R,4S)-10-(2,4-dichlorophenyl)-2,4-dihydroxy-2-[(1R)-1-hydroxyethyl]decanoic acid has a molecular weight of 393.31 g/mol, XLogP of 3.43, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-10-(2,4-dichlorophenyl)-2,4-dihydroxy-2-[(1R)-1-hydroxyethyl]decanoic acid is sourced from PubChem (CID 57320867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).