(4R)-4-hydroxy-2-[(S)-hydroxy(hydroxysulfanyl)methoxy]-3-[4-[(1Z)-1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]phenoxy]-2-methylpentanoic acid

C24H28O8S — CID 143987027

IUPAC(4R)-4-hydroxy-2-[(S)-hydroxy(hydroxysulfanyl)methoxy]-3-[4-[(1Z)-1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]phenoxy]-2-methylpentanoic acid
SMILESC=CC(/C=C\c1ccc(O)cc1)c1ccc(OC([C@@H](C)O)C(C)(O[C@H](O)SO)C(=O)O)cc1
InChIInChI=1S/C24H28O8S/c1-4-17(8-5-16-6-11-19(26)12-7-16)18-9-13-20(14-10-18)31-21(15(2)25)24(3,22(27)28)32-23(29)33-30/h4-15,17,21,23,25-26,29-30H,1H2,2-3H3,(H,27,28)/b8-5-/t15-,17?,21?,23+,24?/m1/s1
InChIKeyDBWBVJRAOALTEX-MFWCBYJASA-N
MW476.55 g/mol
LogP3.85
Rot. Bonds12

About (4R)-4-hydroxy-2-[(S)-hydroxy(hydroxysulfanyl)methoxy]-3-[4-[(1Z)-1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]phenoxy]-2-methylpentanoic acid

(4R)-4-hydroxy-2-[(S)-hydroxy(hydroxysulfanyl)methoxy]-3-[4-[(1Z)-1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]phenoxy]-2-methylpentanoic acid (PubChem CID 143987027) has the molecular formula C24H28O8S and a molecular weight of 476.55 g/mol. Its IUPAC name is (4R)-4-hydroxy-2-[(S)-hydroxy(hydroxysulfanyl)methoxy]-3-[4-[(1Z)-1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]phenoxy]-2-methylpentanoic acid.

Molecular Properties

Compound Name(4R)-4-hydroxy-2-[(S)-hydroxy(hydroxysulfanyl)methoxy]-3-[4-[(1Z)-1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]phenoxy]-2-methylpentanoic acid
PubChem CID143987027
Molecular FormulaC24H28O8S
Molecular Weight476.55 g/mol
Exact Mass476.15
IUPAC Name(4R)-4-hydroxy-2-[(S)-hydroxy(hydroxysulfanyl)methoxy]-3-[4-[(1Z)-1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]phenoxy]-2-methylpentanoic acid
SMILESC=CC(/C=C\c1ccc(O)cc1)c1ccc(OC([C@@H](C)O)C(C)(O[C@H](O)SO)C(=O)O)cc1
InChIInChI=1S/C24H28O8S/c1-4-17(8-5-16-6-11-19(26)12-7-16)18-9-13-20(14-10-18)31-21(15(2)25)24(3,22(27)28)32-23(29)33-30/h4-15,17,21,23,25-26,29-30H,1H2,2-3H3,(H,27,28)/b8-5-/t15-,17?,21?,23+,24?/m1/s1
InChIKeyDBWBVJRAOALTEX-MFWCBYJASA-N
XLogP3.85
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-aminooxyphenyl)penta-1,4-dien-3-yl]phenol
CID 90924622
tert-butyl 2-(4-ethenylphenoxy)-4-(4-hydroxyphenyl)but-3-enoate
CID 67610410
1-methoxy-4-[(3S)-1-(4-methoxyphenyl)penta-1,4-dien-3-yl]benzene
CID 162984597
5-[3-(4-hydroxyphenyl)penta-1,4-dienyl]-2-methoxyphenol
CID 163109086
4-[(3R)-1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]-2-methoxyphenol
CID 162899883
1-methyl-4-[(1Z)-1-(4-methylphenyl)penta-1,4-dien-3-yl]benzene
CID 147064601
4-ethenylphenol;1-ethenyl-4-propan-2-yloxybenzene
CID 67420429
3-(4-but-3-en-2-yloxyphenyl)prop-2-enoic acid
CID 76942629
4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]phenol
CID 122603280
4-[(E)-3-(methylamino)but-1-enyl]phenol
CID 103092127
4-hydroxybenzaldehyde;(1S)-1-phenylethanol;4-[(1R)-1-phenylethoxy]benzaldehyde
CID 165110460
4-(3-methylbut-1-enyl)phenol
CID 57250794

Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroxy-2-[(S)-hydroxy(hydroxysulfanyl)methoxy]-3-[4-[(1Z)-1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]phenoxy]-2-methylpentanoic acid?
The IUPAC name of (4R)-4-hydroxy-2-[(S)-hydroxy(hydroxysulfanyl)methoxy]-3-[4-[(1Z)-1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]phenoxy]-2-methylpentanoic acid (CID 143987027) is (4R)-4-hydroxy-2-[(S)-hydroxy(hydroxysulfanyl)methoxy]-3-[4-[(1Z)-1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]phenoxy]-2-methylpentanoic acid.
What is the SMILES notation for (4R)-4-hydroxy-2-[(S)-hydroxy(hydroxysulfanyl)methoxy]-3-[4-[(1Z)-1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]phenoxy]-2-methylpentanoic acid?
The canonical SMILES for (4R)-4-hydroxy-2-[(S)-hydroxy(hydroxysulfanyl)methoxy]-3-[4-[(1Z)-1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]phenoxy]-2-methylpentanoic acid is C=CC(/C=C\c1ccc(O)cc1)c1ccc(OC([C@@H](C)O)C(C)(O[C@H](O)SO)C(=O)O)cc1.
What is the InChIKey of (4R)-4-hydroxy-2-[(S)-hydroxy(hydroxysulfanyl)methoxy]-3-[4-[(1Z)-1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]phenoxy]-2-methylpentanoic acid?
The InChIKey is DBWBVJRAOALTEX-MFWCBYJASA-N. The full InChI is InChI=1S/C24H28O8S/c1-4-17(8-5-16-6-11-19(26)12-7-16)18-9-13-20(14-10-18)31-21(15(2)25)24(3,22(27)28)32-23(29)33-30/h4-15,17,21,23,25-26,29-30H,1H2,2-3H3,(H,27,28)/b8-5-/t15-,17?,21?,23+,24?/m1/s1.
What are the key properties of (4R)-4-hydroxy-2-[(S)-hydroxy(hydroxysulfanyl)methoxy]-3-[4-[(1Z)-1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]phenoxy]-2-methylpentanoic acid?
(4R)-4-hydroxy-2-[(S)-hydroxy(hydroxysulfanyl)methoxy]-3-[4-[(1Z)-1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]phenoxy]-2-methylpentanoic acid has a molecular weight of 476.55 g/mol, XLogP of 3.85, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-hydroxy-2-[(S)-hydroxy(hydroxysulfanyl)methoxy]-3-[4-[(1Z)-1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]phenoxy]-2-methylpentanoic acid is sourced from PubChem (CID 143987027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).