[(2R,3S,4R)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] 4-bromobenzoate

C22H26BrNO6 — CID 101411016

IUPAC[(2R,3S,4R)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] 4-bromobenzoate
SMILESC=C1C2=C(C(=O)N1OC)[C@@H](OC(=O)c1ccc(Br)cc1)[C@@](C)(O)[C@@H](CCCCC)O2
InChIInChI=1S/C22H26BrNO6/c1-5-6-7-8-16-22(3,27)19(30-21(26)14-9-11-15(23)12-10-14)17-18(29-16)13(2)24(28-4)20(17)25/h9-12,16,19,27H,2,5-8H2,1,3-4H3/t16-,19-,22+/m1/s1
InChIKeyHBAPZAVMDPUHGY-PERKRYKHSA-N
MW480.36 g/mol
LogP3.88
Rot. Bonds7

About [(2R,3S,4R)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] 4-bromobenzoate

[(2R,3S,4R)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] 4-bromobenzoate (PubChem CID 101411016) has the molecular formula C22H26BrNO6 and a molecular weight of 480.36 g/mol. Its IUPAC name is [(2R,3S,4R)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[(2R,3S,4R)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] 4-bromobenzoate
PubChem CID101411016
Molecular FormulaC22H26BrNO6
Molecular Weight480.36 g/mol
Exact Mass479.09
IUPAC Name[(2R,3S,4R)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] 4-bromobenzoate
SMILESC=C1C2=C(C(=O)N1OC)[C@@H](OC(=O)c1ccc(Br)cc1)[C@@](C)(O)[C@@H](CCCCC)O2
InChIInChI=1S/C22H26BrNO6/c1-5-6-7-8-16-22(3,27)19(30-21(26)14-9-11-15(23)12-10-14)17-18(29-16)13(2)24(28-4)20(17)25/h9-12,16,19,27H,2,5-8H2,1,3-4H3/t16-,19-,22+/m1/s1
InChIKeyHBAPZAVMDPUHGY-PERKRYKHSA-N
XLogP3.88
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.36
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] 4-bromobenzoate with MolForge

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Related Compounds

[(2S,3S,4S)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] methanesulfonate
CID 156757383
[(2R,3R,4S)-3-(4-bromobenzoyl)oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl 4-bromobenzoate
CID 145100191
octadecyl 4-bromobenzoate
CID 543643
(3-benzoyloxy-4-fluoro-4-methyl-5-pentyloxolan-2-yl)methyl benzoate
CID 130403763
dodecyl 4-(4-bromophenyl)benzoate
CID 121325063
tridecan-5-yl 4-bromobenzoate
CID 603242
(3R,4S)-3-(4-bromobenzoyl)-N-butyl-4-hydroxy-1-oxo-3H-isochromene-4-carboxamide
CID 102367894
hexane;methyl 4-methylbenzoate
CID 143689226
CID 102419919
CID 102419919
CID 102074904
CID 102074904
CID 102277743
CID 102277743
ethyl 4-[1-(4-bromophenyl)-1-hydroxyheptyl]benzoate
CID 67341340

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] 4-bromobenzoate?
The IUPAC name of [(2R,3S,4R)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] 4-bromobenzoate (CID 101411016) is [(2R,3S,4R)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] 4-bromobenzoate.
What is the SMILES notation for [(2R,3S,4R)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] 4-bromobenzoate?
The canonical SMILES for [(2R,3S,4R)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] 4-bromobenzoate is C=C1C2=C(C(=O)N1OC)[C@@H](OC(=O)c1ccc(Br)cc1)[C@@](C)(O)[C@@H](CCCCC)O2.
What is the InChIKey of [(2R,3S,4R)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] 4-bromobenzoate?
The InChIKey is HBAPZAVMDPUHGY-PERKRYKHSA-N. The full InChI is InChI=1S/C22H26BrNO6/c1-5-6-7-8-16-22(3,27)19(30-21(26)14-9-11-15(23)12-10-14)17-18(29-16)13(2)24(28-4)20(17)25/h9-12,16,19,27H,2,5-8H2,1,3-4H3/t16-,19-,22+/m1/s1.
What are the key properties of [(2R,3S,4R)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] 4-bromobenzoate?
[(2R,3S,4R)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] 4-bromobenzoate has a molecular weight of 480.36 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] 4-bromobenzoate is sourced from PubChem (CID 101411016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).