[2-[(2S,3S)-1,2,3,4-tetrahydroxy-1,4,4-tris[2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]butyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C92H98O24 — CID 54378440

IUPAC[2-[(2S,3S)-1,2,3,4-tetrahydroxy-1,4,4-tris[2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]butyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccccc2C(O)(c2ccccc2OC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)[C@@H](O)[C@H](O)C(O)(c2ccccc2OC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)c2ccccc2OC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C92H98O24/c1-5-81(93)109-61-29-13-9-25-57-105-69-49-41-65(42-50-69)87(99)113-77-37-21-17-33-73(77)91(103,74-34-18-22-38-78(74)114-88(100)66-43-51-70(52-44-66)106-58-26-10-14-30-62-110-82(94)6-2)85(97)86(98)92(104,75-35-19-23-39-79(75)115-89(101)67-45-53-71(54-46-67)107-59-27-11-15-31-63-111-83(95)7-3)76-36-20-24-40-80(76)116-90(102)68-47-55-72(56-48-68)108-60-28-12-16-32-64-112-84(96)8-4/h5-8,17-24,33-56,85-86,97-98,103-104H,1-4,9-16,25-32,57-64H2/t85-,86-/m0/s1
InChIKeyUYFJSQPMZTWQGE-UJCBYKFTSA-N
MW1587.77 g/mol
LogP15.13
Rot. Bonds51

About [2-[(2S,3S)-1,2,3,4-tetrahydroxy-1,4,4-tris[2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]butyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[2-[(2S,3S)-1,2,3,4-tetrahydroxy-1,4,4-tris[2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]butyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 54378440) has the molecular formula C92H98O24 and a molecular weight of 1587.77 g/mol. Its IUPAC name is [2-[(2S,3S)-1,2,3,4-tetrahydroxy-1,4,4-tris[2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]butyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[2-[(2S,3S)-1,2,3,4-tetrahydroxy-1,4,4-tris[2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]butyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID54378440
Molecular FormulaC92H98O24
Molecular Weight1587.77 g/mol
Exact Mass1586.64
IUPAC Name[2-[(2S,3S)-1,2,3,4-tetrahydroxy-1,4,4-tris[2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]butyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccccc2C(O)(c2ccccc2OC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)[C@@H](O)[C@H](O)C(O)(c2ccccc2OC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)c2ccccc2OC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C92H98O24/c1-5-81(93)109-61-29-13-9-25-57-105-69-49-41-65(42-50-69)87(99)113-77-37-21-17-33-73(77)91(103,74-34-18-22-38-78(74)114-88(100)66-43-51-70(52-44-66)106-58-26-10-14-30-62-110-82(94)6-2)85(97)86(98)92(104,75-35-19-23-39-79(75)115-89(101)67-45-53-71(54-46-67)107-59-27-11-15-31-63-111-83(95)7-3)76-36-20-24-40-80(76)116-90(102)68-47-55-72(56-48-68)108-60-28-12-16-32-64-112-84(96)8-4/h5-8,17-24,33-56,85-86,97-98,103-104H,1-4,9-16,25-32,57-64H2/t85-,86-/m0/s1
InChIKeyUYFJSQPMZTWQGE-UJCBYKFTSA-N
XLogP15.13
TPSA328.24 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds51
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001587.77
LogP ≤ 515.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-[(2S,3S)-1,2,3,4-tetrahydroxy-1,4,4-tris[2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]butyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate with MolForge

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Related Compounds

[2-[(2R,3R)-1,2,3,4-tetrahydroxy-1,4,4-tris[2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]butyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 21353439
2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 159577137
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 158987086
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
(2-cyanophenyl) 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate
CID 22445802
8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate
CID 150942028
[2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 159457880
[2,5-difluoro-4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 159974133
[2,5-difluoro-4-[4-(15-prop-2-enoyloxypentadecoxy)benzoyl]oxyphenyl] 4-(15-prop-2-enoyloxypentadecoxy)benzoate
CID 159457883
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
[3-tert-butyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 134352408

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,3S)-1,2,3,4-tetrahydroxy-1,4,4-tris[2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]butyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of [2-[(2S,3S)-1,2,3,4-tetrahydroxy-1,4,4-tris[2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]butyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 54378440) is [2-[(2S,3S)-1,2,3,4-tetrahydroxy-1,4,4-tris[2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]butyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for [2-[(2S,3S)-1,2,3,4-tetrahydroxy-1,4,4-tris[2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]butyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for [2-[(2S,3S)-1,2,3,4-tetrahydroxy-1,4,4-tris[2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]butyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccccc2C(O)(c2ccccc2OC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)[C@@H](O)[C@H](O)C(O)(c2ccccc2OC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)c2ccccc2OC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)cc1.
What is the InChIKey of [2-[(2S,3S)-1,2,3,4-tetrahydroxy-1,4,4-tris[2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]butyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is UYFJSQPMZTWQGE-UJCBYKFTSA-N. The full InChI is InChI=1S/C92H98O24/c1-5-81(93)109-61-29-13-9-25-57-105-69-49-41-65(42-50-69)87(99)113-77-37-21-17-33-73(77)91(103,74-34-18-22-38-78(74)114-88(100)66-43-51-70(52-44-66)106-58-26-10-14-30-62-110-82(94)6-2)85(97)86(98)92(104,75-35-19-23-39-79(75)115-89(101)67-45-53-71(54-46-67)107-59-27-11-15-31-63-111-83(95)7-3)76-36-20-24-40-80(76)116-90(102)68-47-55-72(56-48-68)108-60-28-12-16-32-64-112-84(96)8-4/h5-8,17-24,33-56,85-86,97-98,103-104H,1-4,9-16,25-32,57-64H2/t85-,86-/m0/s1.
What are the key properties of [2-[(2S,3S)-1,2,3,4-tetrahydroxy-1,4,4-tris[2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]butyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
[2-[(2S,3S)-1,2,3,4-tetrahydroxy-1,4,4-tris[2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]butyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 1587.77 g/mol, XLogP of 15.13, 51 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,3S)-1,2,3,4-tetrahydroxy-1,4,4-tris[2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]butyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 54378440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).