(2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl) acetate

C28H36O13 — CID 73086243

About (2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl) acetate

(2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl) acetate (PubChem CID 73086243) has the molecular formula C28H36O13 and a molecular weight of 580.58 g/mol. Its IUPAC name is (2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl) acetate.

Molecular Properties

• Compound Name: (2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl) acetate
• PubChem CID: 73086243
• Molecular Formula: C28H36O13
• Molecular Weight: 580.58 g/mol
• Exact Mass: 580.22
• IUPAC Name: (2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl) acetate
• SMILES: CC(=O)OC1C(C)=CC2OC(=O)C3(C)OC23C(OC(C)=O)C2C(C)(O)C(OC(C)=O)C=CC2(C)C(OC(C)=O)C1O
• InChI: InChI=1S/C28H36O13/c1-12-11-18-28(27(8,41-28)24(34)40-18)23(39-16(5)32)21-25(6,10-9-17(26(21,7)35)36-13(2)29)22(38-15(4)31)19(33)20(12)37-14(3)30/h9-11,17-23,33,35H,1-8H3
• InChIKey: BQNITDJJNQEYHP-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 184.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.58
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 (2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl) acetate?

The IUPAC name of (2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl) acetate (CID 73086243) is (2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl) acetate.

What is the SMILES notation for (2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl) acetate?

The canonical SMILES for (2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl) acetate is CC(=O)OC1C(C)=CC2OC(=O)C3(C)OC23C(OC(C)=O)C2C(C)(O)C(OC(C)=O)C=CC2(C)C(OC(C)=O)C1O.

What is the InChIKey of (2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl) acetate?

The InChIKey is BQNITDJJNQEYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O13/c1-12-11-18-28(27(8,41-28)24(34)40-18)23(39-16(5)32)21-25(6,10-9-17(26(21,7)35)36-13(2)29)22(38-15(4)31)19(33)20(12)37-14(3)30/h9-11,17-23,33,35H,1-8H3.

What are the key properties of (2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl) acetate?

(2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl) acetate has a molecular weight of 580.58 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2,9,11-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl) acetate is sourced from PubChem (CID 73086243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).