[(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

C28H38O7 — CID 88874464

IUPAC[(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
SMILESCCOc1ccc(/C=C/C(=O)O[C@@H]2CC[C@]3(CO3)C(C3(C)O[C@H]3CC=C(C)C)[C@@H]2OC)cc1OC
InChIInChI=1S/C28H38O7/c1-7-32-20-11-9-19(16-22(20)30-5)10-13-24(29)34-21-14-15-28(17-33-28)26(25(21)31-6)27(4)23(35-27)12-8-18(2)3/h8-11,13,16,21,23,25-26H,7,12,14-15,17H2,1-6H3/b13-10+/t21-,23+,25-,26?,27?,28+/m1/s1
InChIKeySKXDUFJVERKGIB-MAGWNAMLSA-N
MW486.61 g/mol
LogP4.73
Rot. Bonds10

About [(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

[(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 (PubChem CID 88874464) has the molecular formula C28H38O7 and a molecular weight of 486.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID88874464
Molecular FormulaC28H38O7
Molecular Weight486.61 g/mol
Exact Mass486.26
IUPAC Name[(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
SMILESCCOc1ccc(/C=C/C(=O)O[C@@H]2CC[C@]3(CO3)C(C3(C)O[C@H]3CC=C(C)C)[C@@H]2OC)cc1OC
InChIInChI=1S/C28H38O7/c1-7-32-20-11-9-19(16-22(20)30-5)10-13-24(29)34-21-14-15-28(17-33-28)26(25(21)31-6)27(4)23(35-27)12-8-18(2)3/h8-11,13,16,21,23,25-26H,7,12,14-15,17H2,1-6H3/b13-10+/t21-,23+,25-,26?,27?,28+/m1/s1
InChIKeySKXDUFJVERKGIB-MAGWNAMLSA-N
XLogP4.73
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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,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-[(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,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,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)-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,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
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
[(3R,5S,6R)-5-methoxy-4-[(2S)-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,5S,6R)-5-methoxy-4-[(2S)-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,5S,6R)-5-methoxy-4-[(2S)-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,5S,6R)-5-methoxy-4-[(2S)-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,5S,6R)-5-methoxy-4-[(2S)-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,5S,6R)-5-methoxy-4-[(2S)-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;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 162215616
[(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
10-O-[(3S,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] 1-O-methyl (2E,4E,6E,8Z)-deca-2,4,6,8-tetraenedioate
CID 101079115

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCOc1ccc(/C=C/C(=O)O[C@@H]2CC[C@]3(CO3)C(C3(C)O[C@H]3CC=C(C)C)[C@@H]2OC)cc1OC.
What is the InChIKey of [(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?
The InChIKey is SKXDUFJVERKGIB-MAGWNAMLSA-N. The full InChI is InChI=1S/C28H38O7/c1-7-32-20-11-9-19(16-22(20)30-5)10-13-24(29)34-21-14-15-28(17-33-28)26(25(21)31-6)27(4)23(35-27)12-8-18(2)3/h8-11,13,16,21,23,25-26H,7,12,14-15,17H2,1-6H3/b13-10+/t21-,23+,25-,26?,27?,28+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 486.61 g/mol, XLogP of 4.73, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 88874464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).