(Z,5R,6S)-6-(furan-2-ylmethylsulfanyl)-5-hydroxy-9-phenylnon-7-enoic acid

C20H24O4S — CID 70487172

IUPAC(Z,5R,6S)-6-(furan-2-ylmethylsulfanyl)-5-hydroxy-9-phenylnon-7-enoic acid
SMILESO=C(O)CCC[C@@H](O)[C@H](/C=C\Cc1ccccc1)SCc1ccco1
InChIInChI=1S/C20H24O4S/c21-18(11-5-13-20(22)23)19(25-15-17-10-6-14-24-17)12-4-9-16-7-2-1-3-8-16/h1-4,6-8,10,12,14,18-19,21H,5,9,11,13,15H2,(H,22,23)/b12-4-/t18-,19+/m1/s1
InChIKeyHCCWLUIGJSBQRO-NHYUBPSNSA-N
MW360.48 g/mol
LogP4.30
Rot. Bonds11

About (Z,5R,6S)-6-(furan-2-ylmethylsulfanyl)-5-hydroxy-9-phenylnon-7-enoic acid

(Z,5R,6S)-6-(furan-2-ylmethylsulfanyl)-5-hydroxy-9-phenylnon-7-enoic acid (PubChem CID 70487172) has the molecular formula C20H24O4S and a molecular weight of 360.48 g/mol. Its IUPAC name is (Z,5R,6S)-6-(furan-2-ylmethylsulfanyl)-5-hydroxy-9-phenylnon-7-enoic acid.

Molecular Properties

Compound Name(Z,5R,6S)-6-(furan-2-ylmethylsulfanyl)-5-hydroxy-9-phenylnon-7-enoic acid
PubChem CID70487172
Molecular FormulaC20H24O4S
Molecular Weight360.48 g/mol
Exact Mass360.14
IUPAC Name(Z,5R,6S)-6-(furan-2-ylmethylsulfanyl)-5-hydroxy-9-phenylnon-7-enoic acid
SMILESO=C(O)CCC[C@@H](O)[C@H](/C=C\Cc1ccccc1)SCc1ccco1
InChIInChI=1S/C20H24O4S/c21-18(11-5-13-20(22)23)19(25-15-17-10-6-14-24-17)12-4-9-16-7-2-1-3-8-16/h1-4,6-8,10,12,14,18-19,21H,5,9,11,13,15H2,(H,22,23)/b12-4-/t18-,19+/m1/s1
InChIKeyHCCWLUIGJSBQRO-NHYUBPSNSA-N
XLogP4.30
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z,5R,6S)-6-(furan-2-ylmethylsulfanyl)-5-hydroxy-9-phenylnon-7-enoic acid with MolForge

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Related Compounds

(Z,5S,6R)-6-[[3-[(E)-2-carboxyethenyl]phenyl]methylsulfanyl]-9-(4-heptylphenyl)-5-hydroxynon-7-enoic acid
CID 14015592
2-amino-5-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid
CID 14015580
2-amino-4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid
CID 14015576
3-amino-4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid
CID 14015572
4-[[(Z,4R,5S)-8-carboxy-1-(3-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-methoxybenzoic acid
CID 14015616
(E,5R,6S)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-9-(3-heptylphenyl)-5-hydroxynon-7-enoic acid
CID 122197294
4-[[(Z,4S,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-methoxybenzoic acid
CID 177418403
(3S)-1-(furan-2-yl)-3-(furan-2-ylmethylsulfanyl)-3-(4-hydroxyphenyl)propan-1-one
CID 2354028
2-(furan-2-ylmethylsulfanyl)-N-methyl-3-phenylpropanamide
CID 75520332
6-(furan-2-yl)-6-oxohexanoic acid
CID 96622261
(5R,6R)-5-hydroxy-8-phenyl-6-phenylsulfanyloctanoic acid
CID 13105333
(Z,5S,6R)-6-ethylsulfanyl-5-hydroxynonadec-7-enoic acid
CID 88703900

Frequently Asked Questions

What is the IUPAC name of (Z,5R,6S)-6-(furan-2-ylmethylsulfanyl)-5-hydroxy-9-phenylnon-7-enoic acid?
The IUPAC name of (Z,5R,6S)-6-(furan-2-ylmethylsulfanyl)-5-hydroxy-9-phenylnon-7-enoic acid (CID 70487172) is (Z,5R,6S)-6-(furan-2-ylmethylsulfanyl)-5-hydroxy-9-phenylnon-7-enoic acid.
What is the SMILES notation for (Z,5R,6S)-6-(furan-2-ylmethylsulfanyl)-5-hydroxy-9-phenylnon-7-enoic acid?
The canonical SMILES for (Z,5R,6S)-6-(furan-2-ylmethylsulfanyl)-5-hydroxy-9-phenylnon-7-enoic acid is O=C(O)CCC[C@@H](O)[C@H](/C=C\Cc1ccccc1)SCc1ccco1.
What is the InChIKey of (Z,5R,6S)-6-(furan-2-ylmethylsulfanyl)-5-hydroxy-9-phenylnon-7-enoic acid?
The InChIKey is HCCWLUIGJSBQRO-NHYUBPSNSA-N. The full InChI is InChI=1S/C20H24O4S/c21-18(11-5-13-20(22)23)19(25-15-17-10-6-14-24-17)12-4-9-16-7-2-1-3-8-16/h1-4,6-8,10,12,14,18-19,21H,5,9,11,13,15H2,(H,22,23)/b12-4-/t18-,19+/m1/s1.
What are the key properties of (Z,5R,6S)-6-(furan-2-ylmethylsulfanyl)-5-hydroxy-9-phenylnon-7-enoic acid?
(Z,5R,6S)-6-(furan-2-ylmethylsulfanyl)-5-hydroxy-9-phenylnon-7-enoic acid has a molecular weight of 360.48 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,5R,6S)-6-(furan-2-ylmethylsulfanyl)-5-hydroxy-9-phenylnon-7-enoic acid is sourced from PubChem (CID 70487172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).