prop-2-enyl (E)-4-[(4S,6R,7S,9E)-6,7,16-trimethyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-4-yl]but-2-enoate

C25H32O4 — CID 59093298

About prop-2-enyl (E)-4-[(4S,6R,7S,9E)-6,7,16-trimethyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-4-yl]but-2-enoate

prop-2-enyl (E)-4-[(4S,6R,7S,9E)-6,7,16-trimethyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-4-yl]but-2-enoate (PubChem CID 59093298) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is prop-2-enyl (E)-4-[(4S,6R,7S,9E)-6,7,16-trimethyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-4-yl]but-2-enoate.

Molecular Properties

• Compound Name: prop-2-enyl (E)-4-[(4S,6R,7S,9E)-6,7,16-trimethyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-4-yl]but-2-enoate
• PubChem CID: 59093298
• Molecular Formula: C25H32O4
• Molecular Weight: 396.53 g/mol
• Exact Mass: 396.23
• IUPAC Name: prop-2-enyl (E)-4-[(4S,6R,7S,9E)-6,7,16-trimethyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-4-yl]but-2-enoate
• SMILES: C=CCOC(=O)/C=C/C[C@H]1C[C@@H](C)[C@@H](C)C/C=C/Cc2cccc(C)c2C(=O)O1
• InChI: InChI=1S/C25H32O4/c1-5-16-28-23(26)15-9-14-22-17-20(4)18(2)10-6-7-12-21-13-8-11-19(3)24(21)25(27)29-22/h5-9,11,13,15,18,20,22H,1,10,12,14,16-17H2,2-4H3/b7-6+,15-9+/t18-,20+,22-/m0/s1
• InChIKey: RPMMXFWKRLOSPW-OBPYJIIJSA-N
• XLogP: 5.36
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.53
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-4-[(4S,6R,7S,9E)-6,7,16-trimethyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-4-yl]but-2-enoate?

The IUPAC name of prop-2-enyl (E)-4-[(4S,6R,7S,9E)-6,7,16-trimethyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-4-yl]but-2-enoate (CID 59093298) is prop-2-enyl (E)-4-[(4S,6R,7S,9E)-6,7,16-trimethyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-4-yl]but-2-enoate.

What is the SMILES notation for prop-2-enyl (E)-4-[(4S,6R,7S,9E)-6,7,16-trimethyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-4-yl]but-2-enoate?

The canonical SMILES for prop-2-enyl (E)-4-[(4S,6R,7S,9E)-6,7,16-trimethyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-4-yl]but-2-enoate is C=CCOC(=O)/C=C/C[C@H]1C[C@@H](C)[C@@H](C)C/C=C/Cc2cccc(C)c2C(=O)O1.

What is the InChIKey of prop-2-enyl (E)-4-[(4S,6R,7S,9E)-6,7,16-trimethyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-4-yl]but-2-enoate?

The InChIKey is RPMMXFWKRLOSPW-OBPYJIIJSA-N. The full InChI is InChI=1S/C25H32O4/c1-5-16-28-23(26)15-9-14-22-17-20(4)18(2)10-6-7-12-21-13-8-11-19(3)24(21)25(27)29-22/h5-9,11,13,15,18,20,22H,1,10,12,14,16-17H2,2-4H3/b7-6+,15-9+/t18-,20+,22-/m0/s1.

What are the key properties of prop-2-enyl (E)-4-[(4S,6R,7S,9E)-6,7,16-trimethyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-4-yl]but-2-enoate?

prop-2-enyl (E)-4-[(4S,6R,7S,9E)-6,7,16-trimethyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-4-yl]but-2-enoate has a molecular weight of 396.53 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (E)-4-[(4S,6R,7S,9E)-6,7,16-trimethyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-4-yl]but-2-enoate is sourced from PubChem (CID 59093298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).