2-[(2R,4R)-5,7-dichloro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetic acid

C12H12Cl2O4 — CID 15749973

IUPAC2-[(2R,4R)-5,7-dichloro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetic acid
SMILESC[C@@H]1C[C@@](O)(CC(=O)O)c2c(Cl)cc(Cl)cc2O1
InChIInChI=1S/C12H12Cl2O4/c1-6-4-12(17,5-10(15)16)11-8(14)2-7(13)3-9(11)18-6/h2-3,6,17H,4-5H2,1H3,(H,15,16)/t6-,12-/m1/s1
InChIKeyYHYJSPXDPMUAFN-SREIQFSDSA-N
MW291.13 g/mol
LogP2.83
Rot. Bonds2

About 2-[(2R,4R)-5,7-dichloro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetic acid

2-[(2R,4R)-5,7-dichloro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetic acid (PubChem CID 15749973) has the molecular formula C12H12Cl2O4 and a molecular weight of 291.13 g/mol. Its IUPAC name is 2-[(2R,4R)-5,7-dichloro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4R)-5,7-dichloro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetic acid
PubChem CID15749973
Molecular FormulaC12H12Cl2O4
Molecular Weight291.13 g/mol
Exact Mass290.01
IUPAC Name2-[(2R,4R)-5,7-dichloro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetic acid
SMILESC[C@@H]1C[C@@](O)(CC(=O)O)c2c(Cl)cc(Cl)cc2O1
InChIInChI=1S/C12H12Cl2O4/c1-6-4-12(17,5-10(15)16)11-8(14)2-7(13)3-9(11)18-6/h2-3,6,17H,4-5H2,1H3,(H,15,16)/t6-,12-/m1/s1
InChIKeyYHYJSPXDPMUAFN-SREIQFSDSA-N
XLogP2.83
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-5,7-dichloro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetic acid?
The IUPAC name of 2-[(2R,4R)-5,7-dichloro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetic acid (CID 15749973) is 2-[(2R,4R)-5,7-dichloro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4R)-5,7-dichloro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetic acid?
The canonical SMILES for 2-[(2R,4R)-5,7-dichloro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetic acid is C[C@@H]1C[C@@](O)(CC(=O)O)c2c(Cl)cc(Cl)cc2O1.
What is the InChIKey of 2-[(2R,4R)-5,7-dichloro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetic acid?
The InChIKey is YHYJSPXDPMUAFN-SREIQFSDSA-N. The full InChI is InChI=1S/C12H12Cl2O4/c1-6-4-12(17,5-10(15)16)11-8(14)2-7(13)3-9(11)18-6/h2-3,6,17H,4-5H2,1H3,(H,15,16)/t6-,12-/m1/s1.
What are the key properties of 2-[(2R,4R)-5,7-dichloro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetic acid?
2-[(2R,4R)-5,7-dichloro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetic acid has a molecular weight of 291.13 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-5,7-dichloro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetic acid is sourced from PubChem (CID 15749973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).