4-[7-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-12-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid

C39H50O9 — CID 74318664

About 4-[7-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-12-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid

4-[7-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-12-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid (PubChem CID 74318664) has the molecular formula C39H50O9 and a molecular weight of 662.82 g/mol. Its IUPAC name is 4-[7-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-12-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid.

Molecular Properties

• Compound Name: 4-[7-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-12-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid
• PubChem CID: 74318664
• Molecular Formula: C39H50O9
• Molecular Weight: 662.82 g/mol
• Exact Mass: 662.35
• IUPAC Name: 4-[7-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-12-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid
• SMILES: COC1C2CC3C(C)(C)OC(CC=C(C)C(=O)O)(C2=O)C32Oc3c(CC=C(C)C)c(O)c(CC=C(C)CCC=C(C)C)c(O)c3C(=O)C12
• InChI: InChI=1S/C39H50O9/c1-20(2)11-10-12-22(5)14-16-24-30(40)25(15-13-21(3)4)33-28(31(24)41)32(42)29-34(46-9)26-19-27-37(7,8)48-38(35(26)43,39(27,29)47-33)18-17-23(6)36(44)45/h11,13-14,17,26-27,29,34,40-41H,10,12,15-16,18-19H2,1-9H3,(H,44,45)
• InChIKey: JWONYMWYNKYLCN-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.82
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 4-[7-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-12-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid?

The IUPAC name of 4-[7-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-12-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid (CID 74318664) is 4-[7-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-12-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid.

What is the SMILES notation for 4-[7-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-12-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid?

The canonical SMILES for 4-[7-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-12-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid is COC1C2CC3C(C)(C)OC(CC=C(C)C(=O)O)(C2=O)C32Oc3c(CC=C(C)C)c(O)c(CC=C(C)CCC=C(C)C)c(O)c3C(=O)C12.

What is the InChIKey of 4-[7-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-12-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid?

The InChIKey is JWONYMWYNKYLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50O9/c1-20(2)11-10-12-22(5)14-16-24-30(40)25(15-13-21(3)4)33-28(31(24)41)32(42)29-34(46-9)26-19-27-37(7,8)48-38(35(26)43,39(27,29)47-33)18-17-23(6)36(44)45/h11,13-14,17,26-27,29,34,40-41H,10,12,15-16,18-19H2,1-9H3,(H,44,45).

What are the key properties of 4-[7-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-12-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid?

4-[7-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-12-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid has a molecular weight of 662.82 g/mol, XLogP of 6.97, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-12-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 74318664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).