[(2S,3S)-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate

C42H40O12 — CID 70120219

IUPAC[(2S,3S)-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate
SMILESC=CC(=O)OCCCOc1ccc(-c2ccc(C(=O)O[C@@H]3OCCO[C@H]3OC(=O)c3ccc(-c4ccc(OCCCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C42H40O12/c1-3-37(43)49-25-5-23-47-35-19-15-31(16-20-35)29-7-11-33(12-8-29)39(45)53-41-42(52-28-27-51-41)54-40(46)34-13-9-30(10-14-34)32-17-21-36(22-18-32)48-24-6-26-50-38(44)4-2/h3-4,7-22,41-42H,1-2,5-6,23-28H2/t41-,42-/m0/s1
InChIKeyMRLYCPIGXZEDOQ-COCZKOEFSA-N
MW736.77 g/mol
LogP6.73
Rot. Bonds18

About [(2S,3S)-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate

[(2S,3S)-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate (PubChem CID 70120219) has the molecular formula C42H40O12 and a molecular weight of 736.77 g/mol. Its IUPAC name is [(2S,3S)-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate.

Molecular Properties

Compound Name[(2S,3S)-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate
PubChem CID70120219
Molecular FormulaC42H40O12
Molecular Weight736.77 g/mol
Exact Mass736.25
IUPAC Name[(2S,3S)-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate
SMILESC=CC(=O)OCCCOc1ccc(-c2ccc(C(=O)O[C@@H]3OCCO[C@H]3OC(=O)c3ccc(-c4ccc(OCCCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C42H40O12/c1-3-37(43)49-25-5-23-47-35-19-15-31(16-20-35)29-7-11-33(12-8-29)39(45)53-41-42(52-28-27-51-41)54-40(46)34-13-9-30(10-14-34)32-17-21-36(22-18-32)48-24-6-26-50-38(44)4-2/h3-4,7-22,41-42H,1-2,5-6,23-28H2/t41-,42-/m0/s1
InChIKeyMRLYCPIGXZEDOQ-COCZKOEFSA-N
XLogP6.73
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.77
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

[3-[4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate
CID 57143193
[(2S,3S)-3-[4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate
CID 70118496
[3-[4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoate
CID 57102695
[(2S,3S)-3-[2-[4-(8-prop-2-enoyloxyoctoxy)phenyl]pyrimidine-5-carbonyl]oxy-1,4-dioxan-2-yl] 2-[4-(8-prop-2-enoyloxyoctoxy)phenyl]pyrimidine-5-carboxylate
CID 70117320
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
12-[4-[4-[[(2S,3S)-3-[[4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]phenyl]methoxy]-1,4-dioxan-2-yl]oxymethyl]phenyl]phenoxy]dodecyl prop-2-enoate
CID 22940542
[(1R,2R)-2-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoyl]oxycyclohexyl] 4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoate
CID 54429328
[(3aS,6R,6aS)-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59985061
[(3R,3aR,6R,6aR)-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 66690293
[3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate
CID 70119068
methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 58785395

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate?
The IUPAC name of [(2S,3S)-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate (CID 70120219) is [(2S,3S)-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate.
What is the SMILES notation for [(2S,3S)-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate?
The canonical SMILES for [(2S,3S)-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate is C=CC(=O)OCCCOc1ccc(-c2ccc(C(=O)O[C@@H]3OCCO[C@H]3OC(=O)c3ccc(-c4ccc(OCCCOC(=O)C=C)cc4)cc3)cc2)cc1.
What is the InChIKey of [(2S,3S)-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate?
The InChIKey is MRLYCPIGXZEDOQ-COCZKOEFSA-N. The full InChI is InChI=1S/C42H40O12/c1-3-37(43)49-25-5-23-47-35-19-15-31(16-20-35)29-7-11-33(12-8-29)39(45)53-41-42(52-28-27-51-41)54-40(46)34-13-9-30(10-14-34)32-17-21-36(22-18-32)48-24-6-26-50-38(44)4-2/h3-4,7-22,41-42H,1-2,5-6,23-28H2/t41-,42-/m0/s1.
What are the key properties of [(2S,3S)-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate?
[(2S,3S)-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate has a molecular weight of 736.77 g/mol, XLogP of 6.73, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate is sourced from PubChem (CID 70120219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).