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

C34H48O13 — CID 163103327

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

(2,5,9-triacetyloxy-4,11-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl) octanoate (PubChem CID 163103327) has the molecular formula C34H48O13 and a molecular weight of 664.74 g/mol. Its IUPAC name is (2,5,9-triacetyloxy-4,11-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl) octanoate.

Molecular Properties

• Compound Name: (2,5,9-triacetyloxy-4,11-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl) octanoate
• PubChem CID: 163103327
• Molecular Formula: C34H48O13
• Molecular Weight: 664.74 g/mol
• Exact Mass: 664.31
• IUPAC Name: (2,5,9-triacetyloxy-4,11-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl) octanoate
• SMILES: CCCCCCCC(=O)OC1(O)CC(OC(C)=O)C2(C)C=CC(OC(C)=O)C(C)(O)C2C(OC(C)=O)C23OC2(C)C(=O)OC3C=C1C
• InChI: InChI=1S/C34H48O13/c1-9-10-11-12-13-14-26(38)46-33(41)18-25(43-21(4)36)30(6)16-15-23(42-20(3)35)31(7,40)27(30)28(44-22(5)37)34-24(17-19(33)2)45-29(39)32(34,8)47-34/h15-17,23-25,27-28,40-41H,9-14,18H2,1-8H3
• InChIKey: ADXUQEXAZJOSIH-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 184.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.74
LogP ≤ 5	3.12
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 (2,5,9-triacetyloxy-4,11-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl) octanoate?

The IUPAC name of (2,5,9-triacetyloxy-4,11-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl) octanoate (CID 163103327) is (2,5,9-triacetyloxy-4,11-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl) octanoate.

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

The canonical SMILES for (2,5,9-triacetyloxy-4,11-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl) octanoate is CCCCCCCC(=O)OC1(O)CC(OC(C)=O)C2(C)C=CC(OC(C)=O)C(C)(O)C2C(OC(C)=O)C23OC2(C)C(=O)OC3C=C1C.

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

The InChIKey is ADXUQEXAZJOSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48O13/c1-9-10-11-12-13-14-26(38)46-33(41)18-25(43-21(4)36)30(6)16-15-23(42-20(3)35)31(7,40)27(30)28(44-22(5)37)34-24(17-19(33)2)45-29(39)32(34,8)47-34/h15-17,23-25,27-28,40-41H,9-14,18H2,1-8H3.

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

(2,5,9-triacetyloxy-4,11-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl) octanoate has a molecular weight of 664.74 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5,9-triacetyloxy-4,11-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl) octanoate is sourced from PubChem (CID 163103327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).