2-[(4R)-6,7-dichloro-4-hydroxy-2,2-dimethyl-3H-chromen-4-yl]acetic acid

C13H14Cl2O4 — CID 14773443

IUPAC2-[(4R)-6,7-dichloro-4-hydroxy-2,2-dimethyl-3H-chromen-4-yl]acetic acid
SMILESCC1(C)C[C@@](O)(CC(=O)O)c2cc(Cl)c(Cl)cc2O1
InChIInChI=1S/C13H14Cl2O4/c1-12(2)6-13(18,5-11(16)17)7-3-8(14)9(15)4-10(7)19-12/h3-4,18H,5-6H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyBIVXDCSJKHPQJD-ZDUSSCGKSA-N
MW305.16 g/mol
LogP3.22
Rot. Bonds2

About 2-[(4R)-6,7-dichloro-4-hydroxy-2,2-dimethyl-3H-chromen-4-yl]acetic acid

2-[(4R)-6,7-dichloro-4-hydroxy-2,2-dimethyl-3H-chromen-4-yl]acetic acid (PubChem CID 14773443) has the molecular formula C13H14Cl2O4 and a molecular weight of 305.16 g/mol. Its IUPAC name is 2-[(4R)-6,7-dichloro-4-hydroxy-2,2-dimethyl-3H-chromen-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-6,7-dichloro-4-hydroxy-2,2-dimethyl-3H-chromen-4-yl]acetic acid
PubChem CID14773443
Molecular FormulaC13H14Cl2O4
Molecular Weight305.16 g/mol
Exact Mass304.03
IUPAC Name2-[(4R)-6,7-dichloro-4-hydroxy-2,2-dimethyl-3H-chromen-4-yl]acetic acid
SMILESCC1(C)C[C@@](O)(CC(=O)O)c2cc(Cl)c(Cl)cc2O1
InChIInChI=1S/C13H14Cl2O4/c1-12(2)6-13(18,5-11(16)17)7-3-8(14)9(15)4-10(7)19-12/h3-4,18H,5-6H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyBIVXDCSJKHPQJD-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

Analyze 2-[(4R)-6,7-dichloro-4-hydroxy-2,2-dimethyl-3H-chromen-4-yl]acetic acid with MolForge

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Related Compounds

7-Chloro-6-fluoro-4-hydroxy-2-methylchroman-4-acetic acid
CID 10221192
(6,7-Dichloro-4-hydroxy-2-methyl-chroman-4-yl)-acetic acid
CID 13850057
(6-Chloro-4-hydroxy-2-methyl-chroman-4-yl)-acetic acid
CID 13850064
(6-Chloro-4-hydroxy-7-methoxy-2-methyl-chroman-4-yl)-acetic acid
CID 13850066
(6,8-Dichloro-4-hydroxy-2-methyl-chroman-4-yl)-acetic acid
CID 13850103
(6-Chloro-4-hydroxy-2,7-dimethyl-chroman-4-yl)-acetic acid
CID 13850113
(7,8-Dichloro-4-hydroxy-2-methyl-chroman-4-yl)-acetic acid
CID 13850125
(6-Chloro-7-ethyl-4-hydroxy-2-methyl-chroman-4-yl)-acetic acid
CID 13850143
(6-Chloro-7-fluoro-4-hydroxy-2-methyl-chroman-4-yl)-acetic acid
CID 14773403
(6-Chloro-4-hydroxy-2,8-dimethyl-chroman-4-yl)-acetic acid
CID 13850105
(5,6-Dichloro-4-hydroxy-2-methyl-chroman-4-yl)-acetic acid
CID 13850109
(7-Chloro-4-hydroxy-2-methyl-chroman-4-yl)-acetic acid
CID 13850119

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-6,7-dichloro-4-hydroxy-2,2-dimethyl-3H-chromen-4-yl]acetic acid?
The IUPAC name of 2-[(4R)-6,7-dichloro-4-hydroxy-2,2-dimethyl-3H-chromen-4-yl]acetic acid (CID 14773443) is 2-[(4R)-6,7-dichloro-4-hydroxy-2,2-dimethyl-3H-chromen-4-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-6,7-dichloro-4-hydroxy-2,2-dimethyl-3H-chromen-4-yl]acetic acid?
The canonical SMILES for 2-[(4R)-6,7-dichloro-4-hydroxy-2,2-dimethyl-3H-chromen-4-yl]acetic acid is CC1(C)C[C@@](O)(CC(=O)O)c2cc(Cl)c(Cl)cc2O1.
What is the InChIKey of 2-[(4R)-6,7-dichloro-4-hydroxy-2,2-dimethyl-3H-chromen-4-yl]acetic acid?
The InChIKey is BIVXDCSJKHPQJD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H14Cl2O4/c1-12(2)6-13(18,5-11(16)17)7-3-8(14)9(15)4-10(7)19-12/h3-4,18H,5-6H2,1-2H3,(H,16,17)/t13-/m0/s1.
What are the key properties of 2-[(4R)-6,7-dichloro-4-hydroxy-2,2-dimethyl-3H-chromen-4-yl]acetic acid?
2-[(4R)-6,7-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)-6,7-dichloro-4-hydroxy-2,2-dimethyl-3H-chromen-4-yl]acetic acid is sourced from PubChem (CID 14773443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).