2-[2-bromo-6-methoxy-4-[(E)-3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylethanamine oxide

C30H42BrNO8 — CID 11650277

IUPAC2-[2-bromo-6-methoxy-4-[(E)-3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylethanamine oxide
SMILESCOc1cc(/C=C/C(=O)O[C@@H]2CC[C@]3(CO3)[C@@H]([C@@]3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)cc(Br)c1OCC[N+](C)(C)[O-]
InChIInChI=1S/C30H42BrNO8/c1-19(2)8-10-24-29(3,40-24)28-27(36-7)22(12-13-30(28)18-38-30)39-25(33)11-9-20-16-21(31)26(23(17-20)35-6)37-15-14-32(4,5)34/h8-9,11,16-17,22,24,27-28H,10,12-15,18H2,1-7H3/b11-9+/t22-,24-,27-,28-,29+,30+/m1/s1
InChIKeyAUJSOYRNZCNJDM-QLGINMMOSA-N
MW624.57 g/mol
LogP5.04
Rot. Bonds12

About 2-[2-bromo-6-methoxy-4-[(E)-3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylethanamine oxide

2-[2-bromo-6-methoxy-4-[(E)-3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylethanamine oxide (PubChem CID 11650277) has the molecular formula C30H42BrNO8 and a molecular weight of 624.57 g/mol. Its IUPAC name is 2-[2-bromo-6-methoxy-4-[(E)-3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylethanamine oxide.

Molecular Properties

Compound Name2-[2-bromo-6-methoxy-4-[(E)-3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylethanamine oxide
PubChem CID11650277
Molecular FormulaC30H42BrNO8
Molecular Weight624.57 g/mol
Exact Mass623.21
IUPAC Name2-[2-bromo-6-methoxy-4-[(E)-3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylethanamine oxide
SMILESCOc1cc(/C=C/C(=O)O[C@@H]2CC[C@]3(CO3)[C@@H]([C@@]3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)cc(Br)c1OCC[N+](C)(C)[O-]
InChIInChI=1S/C30H42BrNO8/c1-19(2)8-10-24-29(3,40-24)28-27(36-7)22(12-13-30(28)18-38-30)39-25(33)11-9-20-16-21(31)26(23(17-20)35-6)37-15-14-32(4,5)34/h8-9,11,16-17,22,24,27-28H,10,12-15,18H2,1-7H3/b11-9+/t22-,24-,27-,28-,29+,30+/m1/s1
InChIKeyAUJSOYRNZCNJDM-QLGINMMOSA-N
XLogP5.04
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.57
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[2-bromo-6-methoxy-4-[(E)-3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylethanamine oxide with MolForge

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Related Compounds

[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]prop-2-enoate
CID 11584600
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[4-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyphenyl]prop-2-enoate
CID 91190230
[(3R,5S,6R)-5-methoxy-4-[(3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-hydroxy-4,5-dimethoxyphenyl)prop-2-enoate
CID 88871177
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[4-(hydroxymethyl)phenoxy]-3,5-dimethoxyphenyl]prop-2-enoate
CID 59226888
[(3R,5S,6R)-5-methoxy-4-[(3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 88874464
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[3-[2-(2-hydroxyethoxy)ethoxy]-4-methoxyphenyl]prop-2-enoate
CID 59226892
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[4-[4-(hydroxymethyl)phenoxy]-3-methoxyphenyl]prop-2-enoate
CID 90746346
[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate
CID 123794685
[(3R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate
CID 138113737
[(3R,5S,6R)-5-methoxy-4-[(2S,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[4-(methoxymethyl)phenoxy]phenyl]prop-2-enoate
CID 126539416
[(3R,4S,5S,6R)-4-[(3R)-2,3-dimethyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-hydroxy-4,5-dimethoxyphenyl)prop-2-enoate
CID 140528218
[(3R,4S,5S,6R)-5-methoxy-4-[(3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[3,5-dimethoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,4S,5S,6R)-5-methoxy-4-[(3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3,5-dimethoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,4S,5S,6R)-5-methoxy-4-[(3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,4S,5S,6R)-5-methoxy-4-[(3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,4S,5S,6R)-5-methoxy-4-[(3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,4S,5S,6R)-5-methoxy-4-[(3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoate;[(3R,4S,5S,6R)-5-methoxy-4-[(3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,4S,5S,6R)-5-methoxy-4-[(3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[4-(propan-2-yloxymethyl)phenoxy]phenyl]prop-2-enoate
CID 162108653

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-methoxy-4-[(E)-3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylethanamine oxide?
The IUPAC name of 2-[2-bromo-6-methoxy-4-[(E)-3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylethanamine oxide (CID 11650277) is 2-[2-bromo-6-methoxy-4-[(E)-3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylethanamine oxide.
What is the SMILES notation for 2-[2-bromo-6-methoxy-4-[(E)-3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylethanamine oxide?
The canonical SMILES for 2-[2-bromo-6-methoxy-4-[(E)-3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylethanamine oxide is COc1cc(/C=C/C(=O)O[C@@H]2CC[C@]3(CO3)[C@@H]([C@@]3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)cc(Br)c1OCC[N+](C)(C)[O-].
What is the InChIKey of 2-[2-bromo-6-methoxy-4-[(E)-3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylethanamine oxide?
The InChIKey is AUJSOYRNZCNJDM-QLGINMMOSA-N. The full InChI is InChI=1S/C30H42BrNO8/c1-19(2)8-10-24-29(3,40-24)28-27(36-7)22(12-13-30(28)18-38-30)39-25(33)11-9-20-16-21(31)26(23(17-20)35-6)37-15-14-32(4,5)34/h8-9,11,16-17,22,24,27-28H,10,12-15,18H2,1-7H3/b11-9+/t22-,24-,27-,28-,29+,30+/m1/s1.
What are the key properties of 2-[2-bromo-6-methoxy-4-[(E)-3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylethanamine oxide?
2-[2-bromo-6-methoxy-4-[(E)-3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylethanamine oxide has a molecular weight of 624.57 g/mol, XLogP of 5.04, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-methoxy-4-[(E)-3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylethanamine oxide is sourced from PubChem (CID 11650277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).