[(E,1R)-5-hydroxy-1-[(2R,3R)-2-[(E)-3-hydroxy-2-methylprop-1-enyl]-4-methylidene-5-oxooxolan-3-yl]-3-methylpent-3-enyl] (Z)-2-methylbut-2-enoate

C20H28O6 — CID 11953938

About [(E,1R)-5-hydroxy-1-[(2R,3R)-2-[(E)-3-hydroxy-2-methylprop-1-enyl]-4-methylidene-5-oxooxolan-3-yl]-3-methylpent-3-enyl] (Z)-2-methylbut-2-enoate

[(E,1R)-5-hydroxy-1-[(2R,3R)-2-[(E)-3-hydroxy-2-methylprop-1-enyl]-4-methylidene-5-oxooxolan-3-yl]-3-methylpent-3-enyl] (Z)-2-methylbut-2-enoate (PubChem CID 11953938) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is [(E,1R)-5-hydroxy-1-[(2R,3R)-2-[(E)-3-hydroxy-2-methylprop-1-enyl]-4-methylidene-5-oxooxolan-3-yl]-3-methylpent-3-enyl] (Z)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(E,1R)-5-hydroxy-1-[(2R,3R)-2-[(E)-3-hydroxy-2-methylprop-1-enyl]-4-methylidene-5-oxooxolan-3-yl]-3-methylpent-3-enyl] (Z)-2-methylbut-2-enoate
• PubChem CID: 11953938
• Molecular Formula: C20H28O6
• Molecular Weight: 364.44 g/mol
• Exact Mass: 364.19
• IUPAC Name: [(E,1R)-5-hydroxy-1-[(2R,3R)-2-[(E)-3-hydroxy-2-methylprop-1-enyl]-4-methylidene-5-oxooxolan-3-yl]-3-methylpent-3-enyl] (Z)-2-methylbut-2-enoate
• SMILES: C=C1C(=O)O[C@H](/C=C(\C)CO)[C@H]1[C@@H](C/C(C)=C/CO)OC(=O)/C(C)=C\C
• InChI: InChI=1S/C20H28O6/c1-6-14(4)19(23)25-16(9-12(2)7-8-21)18-15(5)20(24)26-17(18)10-13(3)11-22/h6-7,10,16-18,21-22H,5,8-9,11H2,1-4H3/b12-7+,13-10+,14-6-/t16-,17-,18-/m1/s1
• InChIKey: GHEIESSKOYFMTB-XSBMVCGPSA-N
• XLogP: 2.23
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.44
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 [(E,1R)-5-hydroxy-1-[(2R,3R)-2-[(E)-3-hydroxy-2-methylprop-1-enyl]-4-methylidene-5-oxooxolan-3-yl]-3-methylpent-3-enyl] (Z)-2-methylbut-2-enoate?

The IUPAC name of [(E,1R)-5-hydroxy-1-[(2R,3R)-2-[(E)-3-hydroxy-2-methylprop-1-enyl]-4-methylidene-5-oxooxolan-3-yl]-3-methylpent-3-enyl] (Z)-2-methylbut-2-enoate (CID 11953938) is [(E,1R)-5-hydroxy-1-[(2R,3R)-2-[(E)-3-hydroxy-2-methylprop-1-enyl]-4-methylidene-5-oxooxolan-3-yl]-3-methylpent-3-enyl] (Z)-2-methylbut-2-enoate.

What is the SMILES notation for [(E,1R)-5-hydroxy-1-[(2R,3R)-2-[(E)-3-hydroxy-2-methylprop-1-enyl]-4-methylidene-5-oxooxolan-3-yl]-3-methylpent-3-enyl] (Z)-2-methylbut-2-enoate?

The canonical SMILES for [(E,1R)-5-hydroxy-1-[(2R,3R)-2-[(E)-3-hydroxy-2-methylprop-1-enyl]-4-methylidene-5-oxooxolan-3-yl]-3-methylpent-3-enyl] (Z)-2-methylbut-2-enoate is C=C1C(=O)O[C@H](/C=C(\C)CO)[C@H]1[C@@H](C/C(C)=C/CO)OC(=O)/C(C)=C\C.

What is the InChIKey of [(E,1R)-5-hydroxy-1-[(2R,3R)-2-[(E)-3-hydroxy-2-methylprop-1-enyl]-4-methylidene-5-oxooxolan-3-yl]-3-methylpent-3-enyl] (Z)-2-methylbut-2-enoate?

The InChIKey is GHEIESSKOYFMTB-XSBMVCGPSA-N. The full InChI is InChI=1S/C20H28O6/c1-6-14(4)19(23)25-16(9-12(2)7-8-21)18-15(5)20(24)26-17(18)10-13(3)11-22/h6-7,10,16-18,21-22H,5,8-9,11H2,1-4H3/b12-7+,13-10+,14-6-/t16-,17-,18-/m1/s1.

What are the key properties of [(E,1R)-5-hydroxy-1-[(2R,3R)-2-[(E)-3-hydroxy-2-methylprop-1-enyl]-4-methylidene-5-oxooxolan-3-yl]-3-methylpent-3-enyl] (Z)-2-methylbut-2-enoate?

[(E,1R)-5-hydroxy-1-[(2R,3R)-2-[(E)-3-hydroxy-2-methylprop-1-enyl]-4-methylidene-5-oxooxolan-3-yl]-3-methylpent-3-enyl] (Z)-2-methylbut-2-enoate has a molecular weight of 364.44 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R)-5-hydroxy-1-[(2R,3R)-2-[(E)-3-hydroxy-2-methylprop-1-enyl]-4-methylidene-5-oxooxolan-3-yl]-3-methylpent-3-enyl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 11953938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).