2-[11-hydroxy-14,15-bis[(E)-oct-6-enyl]-3,5,9-trioxo-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-dien-8-yl]acetic acid

C31H40O8 — CID 134864428

About 2-[11-hydroxy-14,15-bis[(E)-oct-6-enyl]-3,5,9-trioxo-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-dien-8-yl]acetic acid

2-[11-hydroxy-14,15-bis[(E)-oct-6-enyl]-3,5,9-trioxo-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-dien-8-yl]acetic acid (PubChem CID 134864428) has the molecular formula C31H40O8 and a molecular weight of 540.65 g/mol. Its IUPAC name is 2-[11-hydroxy-14,15-bis[(E)-oct-6-enyl]-3,5,9-trioxo-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-dien-8-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[11-hydroxy-14,15-bis[(E)-oct-6-enyl]-3,5,9-trioxo-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-dien-8-yl]acetic acid
• PubChem CID: 134864428
• Molecular Formula: C31H40O8
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.27
• IUPAC Name: 2-[11-hydroxy-14,15-bis[(E)-oct-6-enyl]-3,5,9-trioxo-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-dien-8-yl]acetic acid
• SMILES: C/C=C/CCCCCC1C=C2C3(CC(=O)O)CC4=C(C(=O)OC4=O)C(C1CCCCC/C=C/C)C2(O)OC3=O
• InChI: InChI=1S/C31H40O8/c1-3-5-7-9-11-13-15-20-17-23-30(19-24(32)33)18-22-25(28(35)38-27(22)34)26(31(23,37)39-29(30)36)21(20)16-14-12-10-8-6-4-2/h3-6,17,20-21,26,37H,7-16,18-19H2,1-2H3,(H,32,33)/b5-3+,6-4+
• InChIKey: VHYZFYQOJOKJHH-GGWOSOGESA-N
• XLogP: 5.32
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[11-hydroxy-14,15-bis[(E)-oct-6-enyl]-3,5,9-trioxo-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-dien-8-yl]acetic acid?

The IUPAC name of 2-[11-hydroxy-14,15-bis[(E)-oct-6-enyl]-3,5,9-trioxo-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-dien-8-yl]acetic acid (CID 134864428) is 2-[11-hydroxy-14,15-bis[(E)-oct-6-enyl]-3,5,9-trioxo-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-dien-8-yl]acetic acid.

What is the SMILES notation for 2-[11-hydroxy-14,15-bis[(E)-oct-6-enyl]-3,5,9-trioxo-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-dien-8-yl]acetic acid?

The canonical SMILES for 2-[11-hydroxy-14,15-bis[(E)-oct-6-enyl]-3,5,9-trioxo-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-dien-8-yl]acetic acid is C/C=C/CCCCCC1C=C2C3(CC(=O)O)CC4=C(C(=O)OC4=O)C(C1CCCCC/C=C/C)C2(O)OC3=O.

What is the InChIKey of 2-[11-hydroxy-14,15-bis[(E)-oct-6-enyl]-3,5,9-trioxo-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-dien-8-yl]acetic acid?

The InChIKey is VHYZFYQOJOKJHH-GGWOSOGESA-N. The full InChI is InChI=1S/C31H40O8/c1-3-5-7-9-11-13-15-20-17-23-30(19-24(32)33)18-22-25(28(35)38-27(22)34)26(31(23,37)39-29(30)36)21(20)16-14-12-10-8-6-4-2/h3-6,17,20-21,26,37H,7-16,18-19H2,1-2H3,(H,32,33)/b5-3+,6-4+.

What are the key properties of 2-[11-hydroxy-14,15-bis[(E)-oct-6-enyl]-3,5,9-trioxo-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-dien-8-yl]acetic acid?

2-[11-hydroxy-14,15-bis[(E)-oct-6-enyl]-3,5,9-trioxo-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-dien-8-yl]acetic acid has a molecular weight of 540.65 g/mol, XLogP of 5.32, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-hydroxy-14,15-bis[(E)-oct-6-enyl]-3,5,9-trioxo-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-dien-8-yl]acetic acid is sourced from PubChem (CID 134864428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).