[(3R,4R)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate

C26H27NO8 — CID 90048603

IUPAC[(3R,4R)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate
SMILESC=CC(=O)OCCCCCC(=O)Oc1ccc2cc(C(=O)O[C@H]3C(=O)N(C)C(=O)[C@@H]3C)ccc2c1
InChIInChI=1S/C26H27NO8/c1-4-21(28)33-13-7-5-6-8-22(29)34-20-12-11-17-14-19(10-9-18(17)15-20)26(32)35-23-16(2)24(30)27(3)25(23)31/h4,9-12,14-16,23H,1,5-8,13H2,2-3H3/t16-,23-/m1/s1
InChIKeyBKEVHTLCDZSITR-WAIKUNEKSA-N
MW481.50 g/mol
LogP3.19
Rot. Bonds10

About [(3R,4R)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate

[(3R,4R)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate (PubChem CID 90048603) has the molecular formula C26H27NO8 and a molecular weight of 481.50 g/mol. Its IUPAC name is [(3R,4R)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Name[(3R,4R)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate
PubChem CID90048603
Molecular FormulaC26H27NO8
Molecular Weight481.50 g/mol
Exact Mass481.17
IUPAC Name[(3R,4R)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate
SMILESC=CC(=O)OCCCCCC(=O)Oc1ccc2cc(C(=O)O[C@H]3C(=O)N(C)C(=O)[C@@H]3C)ccc2c1
InChIInChI=1S/C26H27NO8/c1-4-21(28)33-13-7-5-6-8-22(29)34-20-12-11-17-14-19(10-9-18(17)15-20)26(32)35-23-16(2)24(30)27(3)25(23)31/h4,9-12,14-16,23H,1,5-8,13H2,2-3H3/t16-,23-/m1/s1
InChIKeyBKEVHTLCDZSITR-WAIKUNEKSA-N
XLogP3.19
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R,3aR,6R,6aR)-6-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate
CID 58330733
[4-[6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carboxylate
CID 118244601
[(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
[3-methyl-4-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(2-prop-2-enoyloxyacetyl)oxynaphthalene-2-carboxylate
CID 59582810
[(3R,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
CID 58982824
[(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
[(3R,4R)-1-methyl-4-[6-[6-(2-methylprop-2-enoyloxy)hexoxy]naphthalene-2-carbonyl]oxy-2,5-dioxopyrrolidin-3-yl] 6-[6-(2-methylprop-2-enoyloxy)hexoxy]naphthalene-2-carboxylate
CID 58250492
(6-methylnaphthalen-2-yl) 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate
CID 123854949
(4-methylphenyl) 7-prop-2-enoyloxyheptanoate
CID 21049752

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate?
The IUPAC name of [(3R,4R)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate (CID 90048603) is [(3R,4R)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate.
What is the SMILES notation for [(3R,4R)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate?
The canonical SMILES for [(3R,4R)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate is C=CC(=O)OCCCCCC(=O)Oc1ccc2cc(C(=O)O[C@H]3C(=O)N(C)C(=O)[C@@H]3C)ccc2c1.
What is the InChIKey of [(3R,4R)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate?
The InChIKey is BKEVHTLCDZSITR-WAIKUNEKSA-N. The full InChI is InChI=1S/C26H27NO8/c1-4-21(28)33-13-7-5-6-8-22(29)34-20-12-11-17-14-19(10-9-18(17)15-20)26(32)35-23-16(2)24(30)27(3)25(23)31/h4,9-12,14-16,23H,1,5-8,13H2,2-3H3/t16-,23-/m1/s1.
What are the key properties of [(3R,4R)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate?
[(3R,4R)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate has a molecular weight of 481.50 g/mol, XLogP of 3.19, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate is sourced from PubChem (CID 90048603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).