2-[(4R)-5,6-dichloro-4-hydroxy-2,2-dimethyl-3H-chromen-4-yl]acetic acid

C13H14Cl2O4 — CID 14773445

IUPAC2-[(4R)-5,6-dichloro-4-hydroxy-2,2-dimethyl-3H-chromen-4-yl]acetic acid
SMILESCC1(C)C[C@@](O)(CC(=O)O)c2c(ccc(Cl)c2Cl)O1
InChIInChI=1S/C13H14Cl2O4/c1-12(2)6-13(18,5-9(16)17)10-8(19-12)4-3-7(14)11(10)15/h3-4,18H,5-6H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyDNKZZHMXQUVUBS-ZDUSSCGKSA-N
MW305.16 g/mol
LogP3.22
Rot. Bonds2

About 2-[(4R)-5,6-dichloro-4-hydroxy-2,2-dimethyl-3H-chromen-4-yl]acetic acid

2-[(4R)-5,6-dichloro-4-hydroxy-2,2-dimethyl-3H-chromen-4-yl]acetic acid (PubChem CID 14773445) has the molecular formula C13H14Cl2O4 and a molecular weight of 305.16 g/mol. Its IUPAC name is 2-[(4R)-5,6-dichloro-4-hydroxy-2,2-dimethyl-3H-chromen-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-5,6-dichloro-4-hydroxy-2,2-dimethyl-3H-chromen-4-yl]acetic acid
PubChem CID14773445
Molecular FormulaC13H14Cl2O4
Molecular Weight305.16 g/mol
Exact Mass304.03
IUPAC Name2-[(4R)-5,6-dichloro-4-hydroxy-2,2-dimethyl-3H-chromen-4-yl]acetic acid
SMILESCC1(C)C[C@@](O)(CC(=O)O)c2c(ccc(Cl)c2Cl)O1
InChIInChI=1S/C13H14Cl2O4/c1-12(2)6-13(18,5-9(16)17)10-8(19-12)4-3-7(14)11(10)15/h3-4,18H,5-6H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyDNKZZHMXQUVUBS-ZDUSSCGKSA-N
XLogP3.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-5,6-dichloro-4-hydroxy-2,2-dimethyl-3H-chromen-4-yl]acetic acid?
The IUPAC name of 2-[(4R)-5,6-dichloro-4-hydroxy-2,2-dimethyl-3H-chromen-4-yl]acetic acid (CID 14773445) is 2-[(4R)-5,6-dichloro-4-hydroxy-2,2-dimethyl-3H-chromen-4-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-5,6-dichloro-4-hydroxy-2,2-dimethyl-3H-chromen-4-yl]acetic acid?
The canonical SMILES for 2-[(4R)-5,6-dichloro-4-hydroxy-2,2-dimethyl-3H-chromen-4-yl]acetic acid is CC1(C)C[C@@](O)(CC(=O)O)c2c(ccc(Cl)c2Cl)O1.
What is the InChIKey of 2-[(4R)-5,6-dichloro-4-hydroxy-2,2-dimethyl-3H-chromen-4-yl]acetic acid?
The InChIKey is DNKZZHMXQUVUBS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H14Cl2O4/c1-12(2)6-13(18,5-9(16)17)10-8(19-12)4-3-7(14)11(10)15/h3-4,18H,5-6H2,1-2H3,(H,16,17)/t13-/m0/s1.
What are the key properties of 2-[(4R)-5,6-dichloro-4-hydroxy-2,2-dimethyl-3H-chromen-4-yl]acetic acid?
2-[(4R)-5,6-dichloro-4-hydroxy-2,2-dimethyl-3H-chromen-4-yl]acetic acid has a molecular weight of 305.16 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-5,6-dichloro-4-hydroxy-2,2-dimethyl-3H-chromen-4-yl]acetic acid is sourced from PubChem (CID 14773445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).