(2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate

C31H42O11 — CID 73003066

About (2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate

(2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate (PubChem CID 73003066) has the molecular formula C31H42O11 and a molecular weight of 590.67 g/mol. Its IUPAC name is (2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate.

Molecular Properties

• Compound Name: (2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate
• PubChem CID: 73003066
• Molecular Formula: C31H42O11
• Molecular Weight: 590.67 g/mol
• Exact Mass: 590.27
• IUPAC Name: (2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate
• SMILES: CCCC(=O)OC1CC(C)=CC2OC(=O)C3(C)OC23C(OC(C)=O)C2C(C)=CCC(OC(C)=O)C2(C)C1OC(=O)CC
• InChI: InChI=1S/C31H42O11/c1-9-11-24(35)39-20-14-16(3)15-22-31(30(8,42-31)28(36)40-22)27(38-19(6)33)25-17(4)12-13-21(37-18(5)32)29(25,7)26(20)41-23(34)10-2/h12,15,20-22,25-27H,9-11,13-14H2,1-8H3
• InChIKey: IKFPLXHSMAIESM-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 144.03 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.67
LogP ≤ 5	3.66
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate?

The IUPAC name of (2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate (CID 73003066) is (2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate.

What is the SMILES notation for (2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate?

The canonical SMILES for (2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate is CCCC(=O)OC1CC(C)=CC2OC(=O)C3(C)OC23C(OC(C)=O)C2C(C)=CCC(OC(C)=O)C2(C)C1OC(=O)CC.

What is the InChIKey of (2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate?

The InChIKey is IKFPLXHSMAIESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O11/c1-9-11-24(35)39-20-14-16(3)15-22-31(30(8,42-31)28(36)40-22)27(38-19(6)33)25-17(4)12-13-21(37-18(5)32)29(25,7)26(20)41-23(34)10-2/h12,15,20-22,25-27H,9-11,13-14H2,1-8H3.

What are the key properties of (2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate?

(2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate has a molecular weight of 590.67 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate is sourced from PubChem (CID 73003066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).