(1R,4R,5R)-1-[(3-fluorophenyl)methoxy]-4,5-dihydroxycyclohex-2-ene-1-carboxylic acid

C14H15FO5 — CID 11312077

IUPAC(1R,4R,5R)-1-[(3-fluorophenyl)methoxy]-4,5-dihydroxycyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@]1(OCc2cccc(F)c2)C=C[C@@H](O)[C@H](O)C1
InChIInChI=1S/C14H15FO5/c15-10-3-1-2-9(6-10)8-20-14(13(18)19)5-4-11(16)12(17)7-14/h1-6,11-12,16-17H,7-8H2,(H,18,19)/t11-,12-,14+/m1/s1
InChIKeyABIVSSHNFUABAG-BZPMIXESSA-N
MW282.27 g/mol
LogP0.85
Rot. Bonds4

About (1R,4R,5R)-1-[(3-fluorophenyl)methoxy]-4,5-dihydroxycyclohex-2-ene-1-carboxylic acid

(1R,4R,5R)-1-[(3-fluorophenyl)methoxy]-4,5-dihydroxycyclohex-2-ene-1-carboxylic acid (PubChem CID 11312077) has the molecular formula C14H15FO5 and a molecular weight of 282.27 g/mol. Its IUPAC name is (1R,4R,5R)-1-[(3-fluorophenyl)methoxy]-4,5-dihydroxycyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,5R)-1-[(3-fluorophenyl)methoxy]-4,5-dihydroxycyclohex-2-ene-1-carboxylic acid
PubChem CID11312077
Molecular FormulaC14H15FO5
Molecular Weight282.27 g/mol
Exact Mass282.09
IUPAC Name(1R,4R,5R)-1-[(3-fluorophenyl)methoxy]-4,5-dihydroxycyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@]1(OCc2cccc(F)c2)C=C[C@@H](O)[C@H](O)C1
InChIInChI=1S/C14H15FO5/c15-10-3-1-2-9(6-10)8-20-14(13(18)19)5-4-11(16)12(17)7-14/h1-6,11-12,16-17H,7-8H2,(H,18,19)/t11-,12-,14+/m1/s1
InChIKeyABIVSSHNFUABAG-BZPMIXESSA-N
XLogP0.85
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-1-[(3-fluorophenyl)methoxy]-4,5-dihydroxycyclohex-2-ene-1-carboxylic acid?
The IUPAC name of (1R,4R,5R)-1-[(3-fluorophenyl)methoxy]-4,5-dihydroxycyclohex-2-ene-1-carboxylic acid (CID 11312077) is (1R,4R,5R)-1-[(3-fluorophenyl)methoxy]-4,5-dihydroxycyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for (1R,4R,5R)-1-[(3-fluorophenyl)methoxy]-4,5-dihydroxycyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for (1R,4R,5R)-1-[(3-fluorophenyl)methoxy]-4,5-dihydroxycyclohex-2-ene-1-carboxylic acid is O=C(O)[C@]1(OCc2cccc(F)c2)C=C[C@@H](O)[C@H](O)C1.
What is the InChIKey of (1R,4R,5R)-1-[(3-fluorophenyl)methoxy]-4,5-dihydroxycyclohex-2-ene-1-carboxylic acid?
The InChIKey is ABIVSSHNFUABAG-BZPMIXESSA-N. The full InChI is InChI=1S/C14H15FO5/c15-10-3-1-2-9(6-10)8-20-14(13(18)19)5-4-11(16)12(17)7-14/h1-6,11-12,16-17H,7-8H2,(H,18,19)/t11-,12-,14+/m1/s1.
What are the key properties of (1R,4R,5R)-1-[(3-fluorophenyl)methoxy]-4,5-dihydroxycyclohex-2-ene-1-carboxylic acid?
(1R,4R,5R)-1-[(3-fluorophenyl)methoxy]-4,5-dihydroxycyclohex-2-ene-1-carboxylic acid has a molecular weight of 282.27 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-1-[(3-fluorophenyl)methoxy]-4,5-dihydroxycyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 11312077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).