[(4S)-11-(3,5-disulfooxyphenyl)undecan-4-yl] 2-decyl-4,6-dihydroxybenzoate

C34H52O12S2 — CID 169491519

IUPAC[(4S)-11-(3,5-disulfooxyphenyl)undecan-4-yl] 2-decyl-4,6-dihydroxybenzoate
SMILESCCCCCCCCCCc1cc(O)cc(O)c1C(=O)O[C@@H](CCC)CCCCCCCc1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1
InChIInChI=1S/C34H52O12S2/c1-3-5-6-7-8-9-12-15-19-27-23-28(35)24-32(36)33(27)34(37)44-29(17-4-2)20-16-13-10-11-14-18-26-21-30(45-47(38,39)40)25-31(22-26)46-48(41,42)43/h21-25,29,35-36H,3-20H2,1-2H3,(H,38,39,40)(H,41,42,43)/t29-/m0/s1
InChIKeyZXOKOJPNQMQCSF-LJAQVGFWSA-N
MW716.91 g/mol
LogP8.05
Rot. Bonds25

About [(4S)-11-(3,5-disulfooxyphenyl)undecan-4-yl] 2-decyl-4,6-dihydroxybenzoate

[(4S)-11-(3,5-disulfooxyphenyl)undecan-4-yl] 2-decyl-4,6-dihydroxybenzoate (PubChem CID 169491519) has the molecular formula C34H52O12S2 and a molecular weight of 716.91 g/mol. Its IUPAC name is [(4S)-11-(3,5-disulfooxyphenyl)undecan-4-yl] 2-decyl-4,6-dihydroxybenzoate.

Molecular Properties

Compound Name[(4S)-11-(3,5-disulfooxyphenyl)undecan-4-yl] 2-decyl-4,6-dihydroxybenzoate
PubChem CID169491519
Molecular FormulaC34H52O12S2
Molecular Weight716.91 g/mol
Exact Mass716.29
IUPAC Name[(4S)-11-(3,5-disulfooxyphenyl)undecan-4-yl] 2-decyl-4,6-dihydroxybenzoate
SMILESCCCCCCCCCCc1cc(O)cc(O)c1C(=O)O[C@@H](CCC)CCCCCCCc1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1
InChIInChI=1S/C34H52O12S2/c1-3-5-6-7-8-9-12-15-19-27-23-28(35)24-32(36)33(27)34(37)44-29(17-4-2)20-16-13-10-11-14-18-26-21-30(45-47(38,39)40)25-31(22-26)46-48(41,42)43/h21-25,29,35-36H,3-20H2,1-2H3,(H,38,39,40)(H,41,42,43)/t29-/m0/s1
InChIKeyZXOKOJPNQMQCSF-LJAQVGFWSA-N
XLogP8.05
TPSA193.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.91
LogP ≤ 58.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

11-(3,5-disulfooxyphenyl)undecan-4-yl 2-decyl-4,6-dihydroxybenzoate
CID 139584271
[3-[(16S,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl] hydrogen sulfate
CID 162986741
11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-(8-hydroxyundecyl)benzoate;11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(E)-9-methylundec-7-enyl]benzoate;5-(8-hydroxyundecyl)benzene-1,3-diol
CID 161415621
[25-(3,5-disulfooxyphenyl)-10-hydroxypentacosan-9-yl] acetate
CID 101283397
[3-hydroxy-5-[(11R)-11-methyltetradecyl]phenyl] hydrogen sulfate
CID 162816604
12-(3,5-dihydroxyphenyl)dodecan-5-yl 2,4-dihydroxy-6-[(E)-undec-7-enyl]benzoate;11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(E)-9-methylundec-7-enyl]benzoate;11-(3,5-dihydroxyphenyl)undecan-4-yl 4-hydroxy-2-methyl-6-[(E)-undec-7-enyl]benzoate;11-(3-hydroxy-5-methylphenyl)undecan-4-yl 2,4-dihydroxy-6-[(E)-undec-7-enyl]benzoate
CID 91250126
[3-hydroxy-5-(13-methyltetradecyl)phenyl] hydrogen sulfate
CID 26176699
[3-(14-methylpentadecyl)-5-sulfooxyphenyl] hydrogen sulfate
CID 20507718
[3-(15-methylhexadecyl)-5-sulfooxyphenyl] hydrogen sulfate
CID 11855002
methyl 2-heptyl-4,6-dihydroxybenzoate
CID 14581930
[3-[(13S)-13-methylpentadecyl]-5-sulfooxyphenyl] hydrogen sulfate
CID 163129894
(3-hydroxy-5-pentylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate
CID 139587132

Frequently Asked Questions

What is the IUPAC name of [(4S)-11-(3,5-disulfooxyphenyl)undecan-4-yl] 2-decyl-4,6-dihydroxybenzoate?
The IUPAC name of [(4S)-11-(3,5-disulfooxyphenyl)undecan-4-yl] 2-decyl-4,6-dihydroxybenzoate (CID 169491519) is [(4S)-11-(3,5-disulfooxyphenyl)undecan-4-yl] 2-decyl-4,6-dihydroxybenzoate.
What is the SMILES notation for [(4S)-11-(3,5-disulfooxyphenyl)undecan-4-yl] 2-decyl-4,6-dihydroxybenzoate?
The canonical SMILES for [(4S)-11-(3,5-disulfooxyphenyl)undecan-4-yl] 2-decyl-4,6-dihydroxybenzoate is CCCCCCCCCCc1cc(O)cc(O)c1C(=O)O[C@@H](CCC)CCCCCCCc1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1.
What is the InChIKey of [(4S)-11-(3,5-disulfooxyphenyl)undecan-4-yl] 2-decyl-4,6-dihydroxybenzoate?
The InChIKey is ZXOKOJPNQMQCSF-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H52O12S2/c1-3-5-6-7-8-9-12-15-19-27-23-28(35)24-32(36)33(27)34(37)44-29(17-4-2)20-16-13-10-11-14-18-26-21-30(45-47(38,39)40)25-31(22-26)46-48(41,42)43/h21-25,29,35-36H,3-20H2,1-2H3,(H,38,39,40)(H,41,42,43)/t29-/m0/s1.
What are the key properties of [(4S)-11-(3,5-disulfooxyphenyl)undecan-4-yl] 2-decyl-4,6-dihydroxybenzoate?
[(4S)-11-(3,5-disulfooxyphenyl)undecan-4-yl] 2-decyl-4,6-dihydroxybenzoate has a molecular weight of 716.91 g/mol, XLogP of 8.05, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-11-(3,5-disulfooxyphenyl)undecan-4-yl] 2-decyl-4,6-dihydroxybenzoate is sourced from PubChem (CID 169491519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).