[(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

C33H40O7 — CID 126539416

About [(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

[(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 (PubChem CID 126539416) has the molecular formula C33H40O7 and a molecular weight of 548.68 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 126539416
• Molecular Formula: C33H40O7
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.28
• IUPAC Name: [(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
• SMILES: COCc1ccc(Oc2ccc(/C=C/C(=O)O[C@@H]3CC[C@]4(CO4)C(C4(C)O[C@H]4CC=C(C)C)[C@@H]3OC)cc2)cc1
• InChI: InChI=1S/C33H40O7/c1-22(2)6-16-28-32(3,40-28)31-30(36-5)27(18-19-33(31)21-37-33)39-29(34)17-11-23-7-12-25(13-8-23)38-26-14-9-24(10-15-26)20-35-4/h6-15,17,27-28,30-31H,16,18-21H2,1-5H3/b17-11+/t27-,28+,30-,31?,32?,33+/m1/s1
• InChIKey: TWLYAMZRRMBNQY-VDPHEMIXSA-N
• XLogP: 6.26
• TPSA: 79.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is COCc1ccc(Oc2ccc(/C=C/C(=O)O[C@@H]3CC[C@]4(CO4)C(C4(C)O[C@H]4CC=C(C)C)[C@@H]3OC)cc2)cc1.

What is the InChIKey of [(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?

The InChIKey is TWLYAMZRRMBNQY-VDPHEMIXSA-N. The full InChI is InChI=1S/C33H40O7/c1-22(2)6-16-28-32(3,40-28)31-30(36-5)27(18-19-33(31)21-37-33)39-29(34)17-11-23-7-12-25(13-8-23)38-26-14-9-24(10-15-26)20-35-4/h6-15,17,27-28,30-31H,16,18-21H2,1-5H3/b17-11+/t27-,28+,30-,31?,32?,33+/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 548.68 g/mol, XLogP of 6.26, 11 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-[(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 is sourced from PubChem (CID 126539416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).