[2-hydroxy-3-[4-[4-[2-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxypropoxy]phenyl]sulfonylphenoxy]propyl] 3,4,5-trihydroxybenzoate

C32H30O16S — CID 163571118

IUPAC[2-hydroxy-3-[4-[4-[2-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxypropoxy]phenyl]sulfonylphenoxy]propyl] 3,4,5-trihydroxybenzoate
SMILESO=C(OCC(O)COc1ccc(S(=O)(=O)c2ccc(OCC(O)COC(=O)c3cc(O)c(O)c(O)c3)cc2)cc1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C32H30O16S/c33-19(15-47-31(41)17-9-25(35)29(39)26(36)10-17)13-45-21-1-5-23(6-2-21)49(43,44)24-7-3-22(4-8-24)46-14-20(34)16-48-32(42)18-11-27(37)30(40)28(38)12-18/h1-12,19-20,33-40H,13-16H2
InChIKeyFZKNXLUAOCRLOL-UHFFFAOYSA-N
MW702.64 g/mol
LogP1.95
Rot. Bonds14

About [2-hydroxy-3-[4-[4-[2-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxypropoxy]phenyl]sulfonylphenoxy]propyl] 3,4,5-trihydroxybenzoate

[2-hydroxy-3-[4-[4-[2-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxypropoxy]phenyl]sulfonylphenoxy]propyl] 3,4,5-trihydroxybenzoate (PubChem CID 163571118) has the molecular formula C32H30O16S and a molecular weight of 702.64 g/mol. Its IUPAC name is [2-hydroxy-3-[4-[4-[2-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxypropoxy]phenyl]sulfonylphenoxy]propyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[2-hydroxy-3-[4-[4-[2-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxypropoxy]phenyl]sulfonylphenoxy]propyl] 3,4,5-trihydroxybenzoate
PubChem CID163571118
Molecular FormulaC32H30O16S
Molecular Weight702.64 g/mol
Exact Mass702.13
IUPAC Name[2-hydroxy-3-[4-[4-[2-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxypropoxy]phenyl]sulfonylphenoxy]propyl] 3,4,5-trihydroxybenzoate
SMILESO=C(OCC(O)COc1ccc(S(=O)(=O)c2ccc(OCC(O)COC(=O)c3cc(O)c(O)c(O)c3)cc2)cc1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C32H30O16S/c33-19(15-47-31(41)17-9-25(35)29(39)26(36)10-17)13-45-21-1-5-23(6-2-21)49(43,44)24-7-3-22(4-8-24)46-14-20(34)16-48-32(42)18-11-27(37)30(40)28(38)12-18/h1-12,19-20,33-40H,13-16H2
InChIKeyFZKNXLUAOCRLOL-UHFFFAOYSA-N
XLogP1.95
TPSA267.04 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.64
LogP ≤ 51.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-3-[4-[4-(2-hydroxy-3-methoxypropoxy)phenyl]phenoxy]propyl] 3,4,5-trihydroxybenzoate
CID 163809013
[3-[4-[4-[3-(furan-2-carbonyloxy)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]-2-hydroxypropyl] furan-2-carboxylate
CID 164930360
(2-hydroxy-3-phenoxypropyl) 3,5-dibromo-4-hydroxybenzoate
CID 59017835
(2-hydroxy-3-phenoxypropyl) 4-[4-(2-hydroxy-3-phenoxypropoxy)carbonylphenoxy]benzoate
CID 59866995
2-hydroxyethyl(triphenyl)phosphanium;3-(2-hydroxy-3-phenoxypropoxy)carbonylbenzenesulfonate
CID 87482724
(2-hydroxy-3-phenoxypropyl) naphthalene-2-carboxylate
CID 23569597
[(2S,3R)-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]butyl] 3,4,5-trihydroxybenzoate
CID 91468933
1-(2-methylpropoxy)-4-[4-(2-methylpropoxy)phenyl]sulfonylbenzene
CID 22131571
(2-hydroxy-3-phenoxypropyl) pyridine-3-carboxylate
CID 11414636
(2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate
CID 122466220
2-phenylpropyl 3,4,5-trihydroxybenzoate
CID 87719767
(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[4-[4-[(2R)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol
CID 124765058

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[4-[4-[2-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxypropoxy]phenyl]sulfonylphenoxy]propyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [2-hydroxy-3-[4-[4-[2-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxypropoxy]phenyl]sulfonylphenoxy]propyl] 3,4,5-trihydroxybenzoate (CID 163571118) is [2-hydroxy-3-[4-[4-[2-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxypropoxy]phenyl]sulfonylphenoxy]propyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [2-hydroxy-3-[4-[4-[2-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxypropoxy]phenyl]sulfonylphenoxy]propyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [2-hydroxy-3-[4-[4-[2-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxypropoxy]phenyl]sulfonylphenoxy]propyl] 3,4,5-trihydroxybenzoate is O=C(OCC(O)COc1ccc(S(=O)(=O)c2ccc(OCC(O)COC(=O)c3cc(O)c(O)c(O)c3)cc2)cc1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [2-hydroxy-3-[4-[4-[2-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxypropoxy]phenyl]sulfonylphenoxy]propyl] 3,4,5-trihydroxybenzoate?
The InChIKey is FZKNXLUAOCRLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O16S/c33-19(15-47-31(41)17-9-25(35)29(39)26(36)10-17)13-45-21-1-5-23(6-2-21)49(43,44)24-7-3-22(4-8-24)46-14-20(34)16-48-32(42)18-11-27(37)30(40)28(38)12-18/h1-12,19-20,33-40H,13-16H2.
What are the key properties of [2-hydroxy-3-[4-[4-[2-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxypropoxy]phenyl]sulfonylphenoxy]propyl] 3,4,5-trihydroxybenzoate?
[2-hydroxy-3-[4-[4-[2-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxypropoxy]phenyl]sulfonylphenoxy]propyl] 3,4,5-trihydroxybenzoate has a molecular weight of 702.64 g/mol, XLogP of 1.95, 14 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[4-[4-[2-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxypropoxy]phenyl]sulfonylphenoxy]propyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 163571118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).