[(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

C30H42O9 — CID 59226892

About [(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

[(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 (PubChem CID 59226892) has the molecular formula C30H42O9 and a molecular weight of 546.66 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 59226892
• Molecular Formula: C30H42O9
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.28
• IUPAC Name: [(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
• SMILES: COc1ccc(/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)cc1OCCOCCO
• InChI: InChI=1S/C30H42O9/c1-20(2)6-10-25-29(3,39-25)28-27(34-5)23(12-13-30(28)19-37-30)38-26(32)11-8-21-7-9-22(33-4)24(18-21)36-17-16-35-15-14-31/h6-9,11,18,23,25,27-28,31H,10,12-17,19H2,1-5H3/b11-8+/t23-,25-,27-,28-,29+,30+/m1/s1
• InChIKey: ZOHAANOYQKOWGY-NZBCIRDTSA-N
• XLogP: 3.72
• TPSA: 108.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is COc1ccc(/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)cc1OCCOCCO.

What is the InChIKey of [(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?

The InChIKey is ZOHAANOYQKOWGY-NZBCIRDTSA-N. The full InChI is InChI=1S/C30H42O9/c1-20(2)6-10-25-29(3,39-25)28-27(34-5)23(12-13-30(28)19-37-30)38-26(32)11-8-21-7-9-22(33-4)24(18-21)36-17-16-35-15-14-31/h6-9,11,18,23,25,27-28,31H,10,12-17,19H2,1-5H3/b11-8+/t23-,25-,27-,28-,29+,30+/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 546.66 g/mol, XLogP of 3.72, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 59226892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).