methyl 2-(10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl)prop-2-enoate

C25H28O11 — CID 74333657

About methyl 2-(10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl)prop-2-enoate

methyl 2-(10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl)prop-2-enoate (PubChem CID 74333657) has the molecular formula C25H28O11 and a molecular weight of 504.49 g/mol. Its IUPAC name is methyl 2-(10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl)prop-2-enoate.

Molecular Properties

• Compound Name: methyl 2-(10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl)prop-2-enoate
• PubChem CID: 74333657
• Molecular Formula: C25H28O11
• Molecular Weight: 504.49 g/mol
• Exact Mass: 504.16
• IUPAC Name: methyl 2-(10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl)prop-2-enoate
• SMILES: C=C(C(=O)OC)C1CC(OC(C)=O)C2=CC(CC3(C)OC3C(=O)C=C(C)C(=O)C1OC(C)=O)OC2=O
• InChI: InChI=1S/C25H28O11/c1-11-7-18(28)22-25(5,36-22)10-15-8-17(24(31)35-15)19(33-13(3)26)9-16(12(2)23(30)32-6)21(20(11)29)34-14(4)27/h7-8,15-16,19,21-22H,2,9-10H2,1,3-6H3
• InChIKey: RNDAYVNSDZTQEQ-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 151.87 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.49
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl)prop-2-enoate?

The IUPAC name of methyl 2-(10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl)prop-2-enoate (CID 74333657) is methyl 2-(10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl)prop-2-enoate.

What is the SMILES notation for methyl 2-(10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl)prop-2-enoate?

The canonical SMILES for methyl 2-(10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl)prop-2-enoate is C=C(C(=O)OC)C1CC(OC(C)=O)C2=CC(CC3(C)OC3C(=O)C=C(C)C(=O)C1OC(C)=O)OC2=O.

What is the InChIKey of methyl 2-(10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl)prop-2-enoate?

The InChIKey is RNDAYVNSDZTQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O11/c1-11-7-18(28)22-25(5,36-22)10-15-8-17(24(31)35-15)19(33-13(3)26)9-16(12(2)23(30)32-6)21(20(11)29)34-14(4)27/h7-8,15-16,19,21-22H,2,9-10H2,1,3-6H3.

What are the key properties of methyl 2-(10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl)prop-2-enoate?

methyl 2-(10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl)prop-2-enoate has a molecular weight of 504.49 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl)prop-2-enoate is sourced from PubChem (CID 74333657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).