[(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

C46H48O12 — CID 70118496

IUPAC[(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
SMILESC=CC(=O)OCCCCCOc1ccc(-c2ccc(C(=O)O[C@@H]3OCCO[C@H]3OC(=O)c3ccc(-c4ccc(OCCCCCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H48O12/c1-3-41(47)53-29-9-5-7-27-51-39-23-19-35(20-24-39)33-11-15-37(16-12-33)43(49)57-45-46(56-32-31-55-45)58-44(50)38-17-13-34(14-18-38)36-21-25-40(26-22-36)52-28-8-6-10-30-54-42(48)4-2/h3-4,11-26,45-46H,1-2,5-10,27-32H2/t45-,46-/m0/s1
InChIKeyPEROCYZSOLCTCE-ZYBCLOSLSA-N
MW792.88 g/mol
LogP8.29
Rot. Bonds22

About [(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

[(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 (PubChem CID 70118496) has the molecular formula C46H48O12 and a molecular weight of 792.88 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70118496
Molecular FormulaC46H48O12
Molecular Weight792.88 g/mol
Exact Mass792.31
IUPAC Name[(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
SMILESC=CC(=O)OCCCCCOc1ccc(-c2ccc(C(=O)O[C@@H]3OCCO[C@H]3OC(=O)c3ccc(-c4ccc(OCCCCCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H48O12/c1-3-41(47)53-29-9-5-7-27-51-39-23-19-35(20-24-39)33-11-15-37(16-12-33)43(49)57-45-46(56-32-31-55-45)58-44(50)38-17-13-34(14-18-38)36-21-25-40(26-22-36)52-28-8-6-10-30-54-42(48)4-2/h3-4,11-26,45-46H,1-2,5-10,27-32H2/t45-,46-/m0/s1
InChIKeyPEROCYZSOLCTCE-ZYBCLOSLSA-N
XLogP8.29
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.88
LogP ≤ 58.29
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
[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-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate
CID 70120219
[(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
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
[(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
[(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
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 58785395
[4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate
CID 174791572
6-[4-(4-acetylphenyl)phenoxy]hexyl prop-2-enoate
CID 20588637

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CC(=O)OCCCCCOc1ccc(-c2ccc(C(=O)O[C@@H]3OCCO[C@H]3OC(=O)c3ccc(-c4ccc(OCCCCCOC(=O)C=C)cc4)cc3)cc2)cc1.
What is the InChIKey of [(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?
The InChIKey is PEROCYZSOLCTCE-ZYBCLOSLSA-N. The full InChI is InChI=1S/C46H48O12/c1-3-41(47)53-29-9-5-7-27-51-39-23-19-35(20-24-39)33-11-15-37(16-12-33)43(49)57-45-46(56-32-31-55-45)58-44(50)38-17-13-34(14-18-38)36-21-25-40(26-22-36)52-28-8-6-10-30-54-42(48)4-2/h3-4,11-26,45-46H,1-2,5-10,27-32H2/t45-,46-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 792.88 g/mol, XLogP of 8.29, 22 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-(5-prop-2-enoyloxypentoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate is sourced from PubChem (CID 70118496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).