[(2S,4S,5S)-1-[4-[(2S,4S,5S)-4,5-dihydroxy-2-(4-methylphenyl)sulfonyloxydecoxy]phenoxy]-4,5-dihydroxydecan-2-yl] 4-methylbenzenesulfonate

C40H58O12S2 — CID 10795411

IUPAC[(2S,4S,5S)-1-[4-[(2S,4S,5S)-4,5-dihydroxy-2-(4-methylphenyl)sulfonyloxydecoxy]phenoxy]-4,5-dihydroxydecan-2-yl] 4-methylbenzenesulfonate
SMILESCCCCC[C@H](O)[C@@H](O)C[C@@H](COc1ccc(OC[C@H](C[C@H](O)[C@@H](O)CCCCC)OS(=O)(=O)c2ccc(C)cc2)cc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C40H58O12S2/c1-5-7-9-11-37(41)39(43)25-33(51-53(45,46)35-21-13-29(3)14-22-35)27-49-31-17-19-32(20-18-31)50-28-34(26-40(44)38(42)12-10-8-6-2)52-54(47,48)36-23-15-30(4)16-24-36/h13-24,33-34,37-44H,5-12,25-28H2,1-4H3/t33-,34-,37-,38-,39-,40-/m0/s1
InChIKeyYEKCTIUIXJLXAB-AFOVJSBPSA-N
MW795.03 g/mol
LogP5.99
Rot. Bonds26

About [(2S,4S,5S)-1-[4-[(2S,4S,5S)-4,5-dihydroxy-2-(4-methylphenyl)sulfonyloxydecoxy]phenoxy]-4,5-dihydroxydecan-2-yl] 4-methylbenzenesulfonate

[(2S,4S,5S)-1-[4-[(2S,4S,5S)-4,5-dihydroxy-2-(4-methylphenyl)sulfonyloxydecoxy]phenoxy]-4,5-dihydroxydecan-2-yl] 4-methylbenzenesulfonate (PubChem CID 10795411) has the molecular formula C40H58O12S2 and a molecular weight of 795.03 g/mol. Its IUPAC name is [(2S,4S,5S)-1-[4-[(2S,4S,5S)-4,5-dihydroxy-2-(4-methylphenyl)sulfonyloxydecoxy]phenoxy]-4,5-dihydroxydecan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,4S,5S)-1-[4-[(2S,4S,5S)-4,5-dihydroxy-2-(4-methylphenyl)sulfonyloxydecoxy]phenoxy]-4,5-dihydroxydecan-2-yl] 4-methylbenzenesulfonate
PubChem CID10795411
Molecular FormulaC40H58O12S2
Molecular Weight795.03 g/mol
Exact Mass794.34
IUPAC Name[(2S,4S,5S)-1-[4-[(2S,4S,5S)-4,5-dihydroxy-2-(4-methylphenyl)sulfonyloxydecoxy]phenoxy]-4,5-dihydroxydecan-2-yl] 4-methylbenzenesulfonate
SMILESCCCCC[C@H](O)[C@@H](O)C[C@@H](COc1ccc(OC[C@H](C[C@H](O)[C@@H](O)CCCCC)OS(=O)(=O)c2ccc(C)cc2)cc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C40H58O12S2/c1-5-7-9-11-37(41)39(43)25-33(51-53(45,46)35-21-13-29(3)14-22-35)27-49-31-17-19-32(20-18-31)50-28-34(26-40(44)38(42)12-10-8-6-2)52-54(47,48)36-23-15-30(4)16-24-36/h13-24,33-34,37-44H,5-12,25-28H2,1-4H3/t33-,34-,37-,38-,39-,40-/m0/s1
InChIKeyYEKCTIUIXJLXAB-AFOVJSBPSA-N
XLogP5.99
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.03
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S,4S,5S)-1-[4-[(2S,4S,5S)-4,5-dihydroxy-2-(4-methylphenyl)sulfonyloxydecoxy]phenoxy]-4,5-dihydroxydecan-2-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

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CID 169082831
1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185
decan-4-yl 4-methylbenzenesulfonate
CID 73009260
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102412656
[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
CID 87258202
[(1S)-1-methoxyheptyl] 4-methylbenzenesulfonate
CID 134880951
1-azidohexyl 4-methylbenzenesulfonate
CID 170166994
1-phenylnonan-3-yl 4-methylbenzenesulfonate
CID 102579400
[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
[(2S)-2-(4-methylphenyl)sulfonyloxy-3-tetradecoxypropyl] 4-methylbenzenesulfonate
CID 22825270
[(2R)-1-oxo-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102314979

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-1-[4-[(2S,4S,5S)-4,5-dihydroxy-2-(4-methylphenyl)sulfonyloxydecoxy]phenoxy]-4,5-dihydroxydecan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,4S,5S)-1-[4-[(2S,4S,5S)-4,5-dihydroxy-2-(4-methylphenyl)sulfonyloxydecoxy]phenoxy]-4,5-dihydroxydecan-2-yl] 4-methylbenzenesulfonate (CID 10795411) is [(2S,4S,5S)-1-[4-[(2S,4S,5S)-4,5-dihydroxy-2-(4-methylphenyl)sulfonyloxydecoxy]phenoxy]-4,5-dihydroxydecan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,4S,5S)-1-[4-[(2S,4S,5S)-4,5-dihydroxy-2-(4-methylphenyl)sulfonyloxydecoxy]phenoxy]-4,5-dihydroxydecan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,4S,5S)-1-[4-[(2S,4S,5S)-4,5-dihydroxy-2-(4-methylphenyl)sulfonyloxydecoxy]phenoxy]-4,5-dihydroxydecan-2-yl] 4-methylbenzenesulfonate is CCCCC[C@H](O)[C@@H](O)C[C@@H](COc1ccc(OC[C@H](C[C@H](O)[C@@H](O)CCCCC)OS(=O)(=O)c2ccc(C)cc2)cc1)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S,4S,5S)-1-[4-[(2S,4S,5S)-4,5-dihydroxy-2-(4-methylphenyl)sulfonyloxydecoxy]phenoxy]-4,5-dihydroxydecan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is YEKCTIUIXJLXAB-AFOVJSBPSA-N. The full InChI is InChI=1S/C40H58O12S2/c1-5-7-9-11-37(41)39(43)25-33(51-53(45,46)35-21-13-29(3)14-22-35)27-49-31-17-19-32(20-18-31)50-28-34(26-40(44)38(42)12-10-8-6-2)52-54(47,48)36-23-15-30(4)16-24-36/h13-24,33-34,37-44H,5-12,25-28H2,1-4H3/t33-,34-,37-,38-,39-,40-/m0/s1.
What are the key properties of [(2S,4S,5S)-1-[4-[(2S,4S,5S)-4,5-dihydroxy-2-(4-methylphenyl)sulfonyloxydecoxy]phenoxy]-4,5-dihydroxydecan-2-yl] 4-methylbenzenesulfonate?
[(2S,4S,5S)-1-[4-[(2S,4S,5S)-4,5-dihydroxy-2-(4-methylphenyl)sulfonyloxydecoxy]phenoxy]-4,5-dihydroxydecan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 795.03 g/mol, XLogP of 5.99, 26 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S)-1-[4-[(2S,4S,5S)-4,5-dihydroxy-2-(4-methylphenyl)sulfonyloxydecoxy]phenoxy]-4,5-dihydroxydecan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10795411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).