[(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

C48H56N4O12 — CID 70117320

IUPAC[(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
SMILESC=CC(=O)OCCCCCCCCOc1ccc(-c2ncc(C(=O)O[C@@H]3OCCO[C@H]3OC(=O)c3cnc(-c4ccc(OCCCCCCCCOC(=O)C=C)cc4)nc3)cn2)cc1
InChIInChI=1S/C48H56N4O12/c1-3-41(53)59-27-15-11-7-5-9-13-25-57-39-21-17-35(18-22-39)43-49-31-37(32-50-43)45(55)63-47-48(62-30-29-61-47)64-46(56)38-33-51-44(52-34-38)36-19-23-40(24-20-36)58-26-14-10-6-8-12-16-28-60-42(54)4-2/h3-4,17-24,31-34,47-48H,1-2,5-16,25-30H2/t47-,48-/m0/s1
InChIKeyAIFVZZJGCWKXOG-CRKOEVGVSA-N
MW880.99 g/mol
LogP8.21
Rot. Bonds28

About [(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

[(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 (PubChem CID 70117320) has the molecular formula C48H56N4O12 and a molecular weight of 880.99 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70117320
Molecular FormulaC48H56N4O12
Molecular Weight880.99 g/mol
Exact Mass880.39
IUPAC Name[(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
SMILESC=CC(=O)OCCCCCCCCOc1ccc(-c2ncc(C(=O)O[C@@H]3OCCO[C@H]3OC(=O)c3cnc(-c4ccc(OCCCCCCCCOC(=O)C=C)cc4)nc3)cn2)cc1
InChIInChI=1S/C48H56N4O12/c1-3-41(53)59-27-15-11-7-5-9-13-25-57-39-21-17-35(18-22-39)43-49-31-37(32-50-43)45(55)63-47-48(62-30-29-61-47)64-46(56)38-33-51-44(52-34-38)36-19-23-40(24-20-36)58-26-14-10-6-8-12-16-28-60-42(54)4-2/h3-4,17-24,31-34,47-48H,1-2,5-16,25-30H2/t47-,48-/m0/s1
InChIKeyAIFVZZJGCWKXOG-CRKOEVGVSA-N
XLogP8.21
TPSA193.68 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.99
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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'}

Analyze [(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 with MolForge

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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-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate
CID 70120219
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-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoyl]oxycyclohexyl] 4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoate
CID 54025851
7-(2-phenylpyrimidin-5-yl)oxyheptyl prop-2-enoate
CID 140977152
6-[4-[1-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]pyrimidin-5-yl]ethenyl]phenoxy]hexyl prop-2-enoate
CID 59938703
[(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
[(1R,2R)-2-[6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carbonyl]oxycyclohexyl] 6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carboxylate
CID 139713349

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CC(=O)OCCCCCCCCOc1ccc(-c2ncc(C(=O)O[C@@H]3OCCO[C@H]3OC(=O)c3cnc(-c4ccc(OCCCCCCCCOC(=O)C=C)cc4)nc3)cn2)cc1.
What is the InChIKey of [(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?
The InChIKey is AIFVZZJGCWKXOG-CRKOEVGVSA-N. The full InChI is InChI=1S/C48H56N4O12/c1-3-41(53)59-27-15-11-7-5-9-13-25-57-39-21-17-35(18-22-39)43-49-31-37(32-50-43)45(55)63-47-48(62-30-29-61-47)64-46(56)38-33-51-44(52-34-38)36-19-23-40(24-20-36)58-26-14-10-6-8-12-16-28-60-42(54)4-2/h3-4,17-24,31-34,47-48H,1-2,5-16,25-30H2/t47-,48-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 880.99 g/mol, XLogP of 8.21, 28 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 70117320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).