(4S)-8-(4-hydroxy-3-methoxyphenyl)-6-oxooctane-4-sulfonic acid

C15H22O6S — CID 162849811

IUPAC(4S)-8-(4-hydroxy-3-methoxyphenyl)-6-oxooctane-4-sulfonic acid
SMILESCCC[C@@H](CC(=O)CCc1ccc(O)c(OC)c1)S(=O)(=O)O
InChIInChI=1S/C15H22O6S/c1-3-4-13(22(18,19)20)10-12(16)7-5-11-6-8-14(17)15(9-11)21-2/h6,8-9,13,17H,3-5,7,10H2,1-2H3,(H,18,19,20)/t13-/m0/s1
InChIKeyYJMGVBJYAHWWPU-ZDUSSCGKSA-N
MW330.40 g/mol
LogP2.35
Rot. Bonds9

About (4S)-8-(4-hydroxy-3-methoxyphenyl)-6-oxooctane-4-sulfonic acid

(4S)-8-(4-hydroxy-3-methoxyphenyl)-6-oxooctane-4-sulfonic acid (PubChem CID 162849811) has the molecular formula C15H22O6S and a molecular weight of 330.40 g/mol. Its IUPAC name is (4S)-8-(4-hydroxy-3-methoxyphenyl)-6-oxooctane-4-sulfonic acid.

Molecular Properties

Compound Name(4S)-8-(4-hydroxy-3-methoxyphenyl)-6-oxooctane-4-sulfonic acid
PubChem CID162849811
Molecular FormulaC15H22O6S
Molecular Weight330.40 g/mol
Exact Mass330.11
IUPAC Name(4S)-8-(4-hydroxy-3-methoxyphenyl)-6-oxooctane-4-sulfonic acid
SMILESCCC[C@@H](CC(=O)CCc1ccc(O)c(OC)c1)S(=O)(=O)O
InChIInChI=1S/C15H22O6S/c1-3-4-13(22(18,19)20)10-12(16)7-5-11-6-8-14(17)15(9-11)21-2/h6,8-9,13,17H,3-5,7,10H2,1-2H3,(H,18,19,20)/t13-/m0/s1
InChIKeyYJMGVBJYAHWWPU-ZDUSSCGKSA-N
XLogP2.35
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptane-3-sulfonic acid
CID 101232217
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
CID 167592723
(5R)-1-(4-hydroxy-3-methoxyphenyl)-5-(methylaminomethoxy)octan-3-one
CID 162955117
1-(4-hydroxy-3-methoxyphenyl)-5-(methylaminomethoxy)octan-3-one
CID 162955116
1-(4-hydroxy-3-methoxyphenyl)-5-methoxydodecan-3-one
CID 86067818
ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one
CID 154645810
(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162980287
1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione
CID 70011892
CID 175936648
CID 175936648
ethane;2-methoxy-4-propylphenol
CID 144852330
(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163098926
ethyl 2-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butanoate
CID 21224421

Frequently Asked Questions

What is the IUPAC name of (4S)-8-(4-hydroxy-3-methoxyphenyl)-6-oxooctane-4-sulfonic acid?
The IUPAC name of (4S)-8-(4-hydroxy-3-methoxyphenyl)-6-oxooctane-4-sulfonic acid (CID 162849811) is (4S)-8-(4-hydroxy-3-methoxyphenyl)-6-oxooctane-4-sulfonic acid.
What is the SMILES notation for (4S)-8-(4-hydroxy-3-methoxyphenyl)-6-oxooctane-4-sulfonic acid?
The canonical SMILES for (4S)-8-(4-hydroxy-3-methoxyphenyl)-6-oxooctane-4-sulfonic acid is CCC[C@@H](CC(=O)CCc1ccc(O)c(OC)c1)S(=O)(=O)O.
What is the InChIKey of (4S)-8-(4-hydroxy-3-methoxyphenyl)-6-oxooctane-4-sulfonic acid?
The InChIKey is YJMGVBJYAHWWPU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22O6S/c1-3-4-13(22(18,19)20)10-12(16)7-5-11-6-8-14(17)15(9-11)21-2/h6,8-9,13,17H,3-5,7,10H2,1-2H3,(H,18,19,20)/t13-/m0/s1.
What are the key properties of (4S)-8-(4-hydroxy-3-methoxyphenyl)-6-oxooctane-4-sulfonic acid?
(4S)-8-(4-hydroxy-3-methoxyphenyl)-6-oxooctane-4-sulfonic acid has a molecular weight of 330.40 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-(4-hydroxy-3-methoxyphenyl)-6-oxooctane-4-sulfonic acid is sourced from PubChem (CID 162849811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).