(10,11-diacetyloxy-7-formyl-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-6,8-dien-2-yl) acetate

C26H30O11 — CID 162819040

About (10,11-diacetyloxy-7-formyl-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-6,8-dien-2-yl) acetate

(10,11-diacetyloxy-7-formyl-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-6,8-dien-2-yl) acetate (PubChem CID 162819040) has the molecular formula C26H30O11 and a molecular weight of 518.52 g/mol. Its IUPAC name is (10,11-diacetyloxy-7-formyl-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-6,8-dien-2-yl) acetate.

Molecular Properties

• Compound Name: (10,11-diacetyloxy-7-formyl-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-6,8-dien-2-yl) acetate
• PubChem CID: 162819040
• Molecular Formula: C26H30O11
• Molecular Weight: 518.52 g/mol
• Exact Mass: 518.18
• IUPAC Name: (10,11-diacetyloxy-7-formyl-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-6,8-dien-2-yl) acetate
• SMILES: C=C(C)C1Cc2oc(cc2C=O)C(OC(C)=O)C(C)(OC(C)=O)CC2OC(=O)C3(OC23)C(OC(C)=O)C1
• InChI: InChI=1S/C26H30O11/c1-12(2)16-7-18-17(11-27)8-19(34-18)22(33-14(4)29)25(6,36-15(5)30)10-20-23-26(37-23,24(31)35-20)21(9-16)32-13(3)28/h8,11,16,20-23H,1,7,9-10H2,2-6H3
• InChIKey: RSZHQKNOVSHFOV-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 147.94 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.52
LogP ≤ 5	2.54
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10,11-diacetyloxy-7-formyl-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-6,8-dien-2-yl) acetate?

The IUPAC name of (10,11-diacetyloxy-7-formyl-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-6,8-dien-2-yl) acetate (CID 162819040) is (10,11-diacetyloxy-7-formyl-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-6,8-dien-2-yl) acetate.

What is the SMILES notation for (10,11-diacetyloxy-7-formyl-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-6,8-dien-2-yl) acetate?

The canonical SMILES for (10,11-diacetyloxy-7-formyl-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-6,8-dien-2-yl) acetate is C=C(C)C1Cc2oc(cc2C=O)C(OC(C)=O)C(C)(OC(C)=O)CC2OC(=O)C3(OC23)C(OC(C)=O)C1.

What is the InChIKey of (10,11-diacetyloxy-7-formyl-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-6,8-dien-2-yl) acetate?

The InChIKey is RSZHQKNOVSHFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O11/c1-12(2)16-7-18-17(11-27)8-19(34-18)22(33-14(4)29)25(6,36-15(5)30)10-20-23-26(37-23,24(31)35-20)21(9-16)32-13(3)28/h8,11,16,20-23H,1,7,9-10H2,2-6H3.

What are the key properties of (10,11-diacetyloxy-7-formyl-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-6,8-dien-2-yl) acetate?

(10,11-diacetyloxy-7-formyl-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-6,8-dien-2-yl) acetate has a molecular weight of 518.52 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (10,11-diacetyloxy-7-formyl-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-6,8-dien-2-yl) acetate is sourced from PubChem (CID 162819040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).