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

C15H18O5 — CID 117445875

IUPAC1-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2cc3c(cc2O)OCCO3)CCCCC1
InChIInChI=1S/C15H18O5/c16-11-9-13-12(19-6-7-20-13)8-10(11)15(14(17)18)4-2-1-3-5-15/h8-9,16H,1-7H2,(H,17,18)
InChIKeyJLRCSJAEIOKSCV-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.45
Rot. Bonds2

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

1-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxylic acid (PubChem CID 117445875) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 1-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxylic acid
PubChem CID117445875
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name1-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2cc3c(cc2O)OCCO3)CCCCC1
InChIInChI=1S/C15H18O5/c16-11-9-13-12(19-6-7-20-13)8-10(11)15(14(17)18)4-2-1-3-5-15/h8-9,16H,1-7H2,(H,17,18)
InChIKeyJLRCSJAEIOKSCV-UHFFFAOYSA-N
XLogP2.45
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-hydroxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid
CID 117414750
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117442442
1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117469168
1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylic acid
CID 117442420
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopentane-1-carboxylic acid
CID 117445897
1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
CID 117410193
1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentane-1-carboxylic acid
CID 117497601
1-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)cyclohexane-1-carboxylic acid
CID 117410085
1-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid
CID 117477459
5-(1-carboxycyclohexyl)-2,4-dihydroxybenzoic acid
CID 117449718
1-(2,5-dihydroxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 117378800
1-(4-fluoro-2,5-dihydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117388630

Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxylic acid (CID 117445875) is 1-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxylic acid is O=C(O)C1(c2cc3c(cc2O)OCCO3)CCCCC1.
What is the InChIKey of 1-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxylic acid?
The InChIKey is JLRCSJAEIOKSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c16-11-9-13-12(19-6-7-20-13)8-10(11)15(14(17)18)4-2-1-3-5-15/h8-9,16H,1-7H2,(H,17,18).
What are the key properties of 1-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxylic acid?
1-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxylic acid has a molecular weight of 278.30 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117445875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).