(1R,3E,10E,12E,15R)-7-[(3E,5E,7E)-2-methoxy-3,7-dimethyl-8-(2-methyl-1,3-oxazol-4-yl)octa-3,5,7-trienyl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione

C34H45NO6 — CID 143363831

About (1R,3E,10E,12E,15R)-7-[(3E,5E,7E)-2-methoxy-3,7-dimethyl-8-(2-methyl-1,3-oxazol-4-yl)octa-3,5,7-trienyl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione

(1R,3E,10E,12E,15R)-7-[(3E,5E,7E)-2-methoxy-3,7-dimethyl-8-(2-methyl-1,3-oxazol-4-yl)octa-3,5,7-trienyl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione (PubChem CID 143363831) has the molecular formula C34H45NO6 and a molecular weight of 563.74 g/mol. Its IUPAC name is (1R,3E,10E,12E,15R)-7-[(3E,5E,7E)-2-methoxy-3,7-dimethyl-8-(2-methyl-1,3-oxazol-4-yl)octa-3,5,7-trienyl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione.

Molecular Properties

• Compound Name: (1R,3E,10E,12E,15R)-7-[(3E,5E,7E)-2-methoxy-3,7-dimethyl-8-(2-methyl-1,3-oxazol-4-yl)octa-3,5,7-trienyl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione
• PubChem CID: 143363831
• Molecular Formula: C34H45NO6
• Molecular Weight: 563.74 g/mol
• Exact Mass: 563.32
• IUPAC Name: (1R,3E,10E,12E,15R)-7-[(3E,5E,7E)-2-methoxy-3,7-dimethyl-8-(2-methyl-1,3-oxazol-4-yl)octa-3,5,7-trienyl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione
• SMILES: COC(CC1CC/C(C)=C/C=C/C(C)[C@H]2C[C@@H](C/C=C/C(=O)O1)CC(=O)O2)/C(C)=C/C=C/C(C)=C/c1coc(C)n1
• InChI: InChI=1S/C34H45NO6/c1-23-10-7-13-26(4)32-19-28(20-34(37)41-32)14-9-15-33(36)40-30(17-16-23)21-31(38-6)25(3)12-8-11-24(2)18-29-22-39-27(5)35-29/h7-13,15,18,22,26,28,30-32H,14,16-17,19-21H2,1-6H3/b11-8+,13-7+,15-9+,23-10+,24-18+,25-12+/t26?,28-,30?,31?,32-/m1/s1
• InChIKey: VESMZSZGUAFWLV-DNLWRDBYSA-N
• XLogP: 7.41
• TPSA: 87.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.74
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3E,10E,12E,15R)-7-[(3E,5E,7E)-2-methoxy-3,7-dimethyl-8-(2-methyl-1,3-oxazol-4-yl)octa-3,5,7-trienyl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione?

The IUPAC name of (1R,3E,10E,12E,15R)-7-[(3E,5E,7E)-2-methoxy-3,7-dimethyl-8-(2-methyl-1,3-oxazol-4-yl)octa-3,5,7-trienyl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione (CID 143363831) is (1R,3E,10E,12E,15R)-7-[(3E,5E,7E)-2-methoxy-3,7-dimethyl-8-(2-methyl-1,3-oxazol-4-yl)octa-3,5,7-trienyl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione.

What is the SMILES notation for (1R,3E,10E,12E,15R)-7-[(3E,5E,7E)-2-methoxy-3,7-dimethyl-8-(2-methyl-1,3-oxazol-4-yl)octa-3,5,7-trienyl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione?

The canonical SMILES for (1R,3E,10E,12E,15R)-7-[(3E,5E,7E)-2-methoxy-3,7-dimethyl-8-(2-methyl-1,3-oxazol-4-yl)octa-3,5,7-trienyl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione is COC(CC1CC/C(C)=C/C=C/C(C)[C@H]2C[C@@H](C/C=C/C(=O)O1)CC(=O)O2)/C(C)=C/C=C/C(C)=C/c1coc(C)n1.

What is the InChIKey of (1R,3E,10E,12E,15R)-7-[(3E,5E,7E)-2-methoxy-3,7-dimethyl-8-(2-methyl-1,3-oxazol-4-yl)octa-3,5,7-trienyl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione?

The InChIKey is VESMZSZGUAFWLV-DNLWRDBYSA-N. The full InChI is InChI=1S/C34H45NO6/c1-23-10-7-13-26(4)32-19-28(20-34(37)41-32)14-9-15-33(36)40-30(17-16-23)21-31(38-6)25(3)12-8-11-24(2)18-29-22-39-27(5)35-29/h7-13,15,18,22,26,28,30-32H,14,16-17,19-21H2,1-6H3/b11-8+,13-7+,15-9+,23-10+,24-18+,25-12+/t26?,28-,30?,31?,32-/m1/s1.

What are the key properties of (1R,3E,10E,12E,15R)-7-[(3E,5E,7E)-2-methoxy-3,7-dimethyl-8-(2-methyl-1,3-oxazol-4-yl)octa-3,5,7-trienyl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione?

(1R,3E,10E,12E,15R)-7-[(3E,5E,7E)-2-methoxy-3,7-dimethyl-8-(2-methyl-1,3-oxazol-4-yl)octa-3,5,7-trienyl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione has a molecular weight of 563.74 g/mol, XLogP of 7.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3E,10E,12E,15R)-7-[(3E,5E,7E)-2-methoxy-3,7-dimethyl-8-(2-methyl-1,3-oxazol-4-yl)octa-3,5,7-trienyl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione is sourced from PubChem (CID 143363831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).