1-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid

C15H17FO5 — CID 117477459

IUPAC1-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2c(F)c(O)cc3c2OCCO3)CCCCC1
InChIInChI=1S/C15H17FO5/c16-12-9(17)8-10-13(21-7-6-20-10)11(12)15(14(18)19)4-2-1-3-5-15/h8,17H,1-7H2,(H,18,19)
InChIKeyBDOVJQPPXXCXIP-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.59
Rot. Bonds2

About 1-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid

1-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid (PubChem CID 117477459) has the molecular formula C15H17FO5 and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid
PubChem CID117477459
Molecular FormulaC15H17FO5
Molecular Weight296.29 g/mol
Exact Mass296.11
IUPAC Name1-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2c(F)c(O)cc3c2OCCO3)CCCCC1
InChIInChI=1S/C15H17FO5/c16-12-9(17)8-10-13(21-7-6-20-10)11(12)15(14(18)19)4-2-1-3-5-15/h8,17H,1-7H2,(H,18,19)
InChIKeyBDOVJQPPXXCXIP-UHFFFAOYSA-N
XLogP2.59
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid
CID 117495294
1-(2,6-difluoro-3,5-dihydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117361873
1-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxylic acid
CID 117445875
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid
CID 117425099
1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
CID 117454277
1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopropane-1-carboxylic acid
CID 117400135
1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid
CID 117414944
1-(2,6-dihydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117344540
1-(7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
CID 117344322
1-(6-hydroxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid
CID 117414750
1-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
CID 117495550
5-(1-aminocyclohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117456215

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid (CID 117477459) is 1-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid is O=C(O)C1(c2c(F)c(O)cc3c2OCCO3)CCCCC1.
What is the InChIKey of 1-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid?
The InChIKey is BDOVJQPPXXCXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO5/c16-12-9(17)8-10-13(21-7-6-20-10)11(12)15(14(18)19)4-2-1-3-5-15/h8,17H,1-7H2,(H,18,19).
What are the key properties of 1-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid?
1-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid has a molecular weight of 296.29 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117477459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).