cis-(1R,2S)-2-[(4-hydroxy-3,5-diiodophenyl)methyl]cyclohexane-1-carboxylic acid

C14H16I2O3 — CID 76964833

IUPACcis-(1R,2S)-2-[(4-hydroxy-3,5-diiodophenyl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@H]1Cc1cc(I)c(O)c(I)c1
InChIInChI=1S/C14H16I2O3/c15-11-6-8(7-12(16)13(11)17)5-9-3-1-2-4-10(9)14(18)19/h6-7,9-10,17H,1-5H2,(H,18,19)/t9-,10+/m0/s1
InChIKeyBGDIOASGXLPOBQ-VHSXEESVSA-N
MW486.09 g/mol
LogP4.03
Rot. Bonds3

About cis-(1R,2S)-2-[(4-hydroxy-3,5-diiodophenyl)methyl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[(4-hydroxy-3,5-diiodophenyl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 76964833) has the molecular formula C14H16I2O3 and a molecular weight of 486.09 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(4-hydroxy-3,5-diiodophenyl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(4-hydroxy-3,5-diiodophenyl)methyl]cyclohexane-1-carboxylic acid
PubChem CID76964833
Molecular FormulaC14H16I2O3
Molecular Weight486.09 g/mol
Exact Mass485.92
IUPAC Namecis-(1R,2S)-2-[(4-hydroxy-3,5-diiodophenyl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@H]1Cc1cc(I)c(O)c(I)c1
InChIInChI=1S/C14H16I2O3/c15-11-6-8(7-12(16)13(11)17)5-9-3-1-2-4-10(9)14(18)19/h6-7,9-10,17H,1-5H2,(H,18,19)/t9-,10+/m0/s1
InChIKeyBGDIOASGXLPOBQ-VHSXEESVSA-N
XLogP4.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.09
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(4-hydroxy-3,5-diiodophenyl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[(4-hydroxy-3,5-diiodophenyl)methyl]cyclohexane-1-carboxylic acid (CID 76964833) is cis-(1R,2S)-2-[(4-hydroxy-3,5-diiodophenyl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[(4-hydroxy-3,5-diiodophenyl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[(4-hydroxy-3,5-diiodophenyl)methyl]cyclohexane-1-carboxylic acid is O=C(O)[C@@H]1CCCC[C@H]1Cc1cc(I)c(O)c(I)c1.
What is the InChIKey of cis-(1R,2S)-2-[(4-hydroxy-3,5-diiodophenyl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is BGDIOASGXLPOBQ-VHSXEESVSA-N. The full InChI is InChI=1S/C14H16I2O3/c15-11-6-8(7-12(16)13(11)17)5-9-3-1-2-4-10(9)14(18)19/h6-7,9-10,17H,1-5H2,(H,18,19)/t9-,10+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(4-hydroxy-3,5-diiodophenyl)methyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[(4-hydroxy-3,5-diiodophenyl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 486.09 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(4-hydroxy-3,5-diiodophenyl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 76964833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).