[(3S,4S)-2,5-dioxo-4-[6-(5-prop-2-enoyloxypentoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-[6-(ethenoxymethylperoxy)hexoxy]naphthalene-2-carboxylate

C43H45NO13 — CID 177116163

IUPAC[(3S,4S)-2,5-dioxo-4-[6-(5-prop-2-enoyloxypentoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-[6-(ethenoxymethylperoxy)hexoxy]naphthalene-2-carboxylate
SMILESC=COCOOCCCCCCOc1ccc2cc(C(=O)O[C@@H]3C(=O)NC(=O)[C@H]3OC(=O)c3ccc4cc(OCCCCCOC(=O)C=C)ccc4c3)ccc2c1
InChIInChI=1S/C43H45NO13/c1-3-37(45)53-22-10-7-9-21-52-36-19-17-30-25-34(15-13-32(30)27-36)43(49)57-39-38(40(46)44-41(39)47)56-42(48)33-14-12-31-26-35(18-16-29(31)24-33)51-20-8-5-6-11-23-54-55-28-50-4-2/h3-4,12-19,24-27,38-39H,1-2,5-11,20-23,28H2,(H,44,46,47)/t38-,39-/m0/s1
InChIKeyOZEMVQCCDVQIFC-YDAXCOIMSA-N
MW783.83 g/mol
LogP6.68
Rot. Bonds24

About [(3S,4S)-2,5-dioxo-4-[6-(5-prop-2-enoyloxypentoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-[6-(ethenoxymethylperoxy)hexoxy]naphthalene-2-carboxylate

[(3S,4S)-2,5-dioxo-4-[6-(5-prop-2-enoyloxypentoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-[6-(ethenoxymethylperoxy)hexoxy]naphthalene-2-carboxylate (PubChem CID 177116163) has the molecular formula C43H45NO13 and a molecular weight of 783.83 g/mol. Its IUPAC name is [(3S,4S)-2,5-dioxo-4-[6-(5-prop-2-enoyloxypentoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-[6-(ethenoxymethylperoxy)hexoxy]naphthalene-2-carboxylate.

Molecular Properties

Compound Name[(3S,4S)-2,5-dioxo-4-[6-(5-prop-2-enoyloxypentoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-[6-(ethenoxymethylperoxy)hexoxy]naphthalene-2-carboxylate
PubChem CID177116163
Molecular FormulaC43H45NO13
Molecular Weight783.83 g/mol
Exact Mass783.29
IUPAC Name[(3S,4S)-2,5-dioxo-4-[6-(5-prop-2-enoyloxypentoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-[6-(ethenoxymethylperoxy)hexoxy]naphthalene-2-carboxylate
SMILESC=COCOOCCCCCCOc1ccc2cc(C(=O)O[C@@H]3C(=O)NC(=O)[C@H]3OC(=O)c3ccc4cc(OCCCCCOC(=O)C=C)ccc4c3)ccc2c1
InChIInChI=1S/C43H45NO13/c1-3-37(45)53-22-10-7-9-21-52-36-19-17-30-25-34(15-13-32(30)27-36)43(49)57-39-38(40(46)44-41(39)47)56-42(48)33-14-12-31-26-35(18-16-29(31)24-33)51-20-8-5-6-11-23-54-55-28-50-4-2/h3-4,12-19,24-27,38-39H,1-2,5-11,20-23,28H2,(H,44,46,47)/t38-,39-/m0/s1
InChIKeyOZEMVQCCDVQIFC-YDAXCOIMSA-N
XLogP6.68
TPSA171.22 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.83
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S,4S)-2,5-dioxo-4-[6-(5-prop-2-enoyloxypentoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-[6-(ethenoxymethylperoxy)hexoxy]naphthalene-2-carboxylate with MolForge

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Related Compounds

[(3R,4R)-1-ethyl-2,5-dioxo-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 58250433
[(3R,4R)-2,5-dioxo-1-phenyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 58250486
[(3R,4R)-1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 58250474
[(3R,4R)-1-[(3,5-dimethylphenyl)methyl]-2,5-dioxo-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 58250468
[(3R,4R)-2,5-dioxo-1-(2-phenylethyl)-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 58250450
[3-hydroxy-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 89003490
6-naphthalen-2-yloxyhexyl prop-2-enoate
CID 22598602
11-naphthalen-2-yloxyundecyl prop-2-enoate
CID 164916140
[3-propanoyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 59582800
[(3R,4R)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate
CID 90048603
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(2-ethenoxyethoxy)benzoate
CID 15390036
4-[6-[3-ethyl-4-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyphenoxy]carbonylnaphthalen-2-yl]oxybutyl 6-(8-prop-2-enoyloxyoctoxy)naphthalene-2-carboxylate
CID 59181147

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-2,5-dioxo-4-[6-(5-prop-2-enoyloxypentoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-[6-(ethenoxymethylperoxy)hexoxy]naphthalene-2-carboxylate?
The IUPAC name of [(3S,4S)-2,5-dioxo-4-[6-(5-prop-2-enoyloxypentoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-[6-(ethenoxymethylperoxy)hexoxy]naphthalene-2-carboxylate (CID 177116163) is [(3S,4S)-2,5-dioxo-4-[6-(5-prop-2-enoyloxypentoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-[6-(ethenoxymethylperoxy)hexoxy]naphthalene-2-carboxylate.
What is the SMILES notation for [(3S,4S)-2,5-dioxo-4-[6-(5-prop-2-enoyloxypentoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-[6-(ethenoxymethylperoxy)hexoxy]naphthalene-2-carboxylate?
The canonical SMILES for [(3S,4S)-2,5-dioxo-4-[6-(5-prop-2-enoyloxypentoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-[6-(ethenoxymethylperoxy)hexoxy]naphthalene-2-carboxylate is C=COCOOCCCCCCOc1ccc2cc(C(=O)O[C@@H]3C(=O)NC(=O)[C@H]3OC(=O)c3ccc4cc(OCCCCCOC(=O)C=C)ccc4c3)ccc2c1.
What is the InChIKey of [(3S,4S)-2,5-dioxo-4-[6-(5-prop-2-enoyloxypentoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-[6-(ethenoxymethylperoxy)hexoxy]naphthalene-2-carboxylate?
The InChIKey is OZEMVQCCDVQIFC-YDAXCOIMSA-N. The full InChI is InChI=1S/C43H45NO13/c1-3-37(45)53-22-10-7-9-21-52-36-19-17-30-25-34(15-13-32(30)27-36)43(49)57-39-38(40(46)44-41(39)47)56-42(48)33-14-12-31-26-35(18-16-29(31)24-33)51-20-8-5-6-11-23-54-55-28-50-4-2/h3-4,12-19,24-27,38-39H,1-2,5-11,20-23,28H2,(H,44,46,47)/t38-,39-/m0/s1.
What are the key properties of [(3S,4S)-2,5-dioxo-4-[6-(5-prop-2-enoyloxypentoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-[6-(ethenoxymethylperoxy)hexoxy]naphthalene-2-carboxylate?
[(3S,4S)-2,5-dioxo-4-[6-(5-prop-2-enoyloxypentoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-[6-(ethenoxymethylperoxy)hexoxy]naphthalene-2-carboxylate has a molecular weight of 783.83 g/mol, XLogP of 6.68, 24 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-2,5-dioxo-4-[6-(5-prop-2-enoyloxypentoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-[6-(ethenoxymethylperoxy)hexoxy]naphthalene-2-carboxylate is sourced from PubChem (CID 177116163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).