(7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) hexanoate

C30H44O11 — CID 163115873

About (7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) hexanoate

(7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) hexanoate (PubChem CID 163115873) has the molecular formula C30H44O11 and a molecular weight of 580.67 g/mol. Its IUPAC name is (7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) hexanoate.

Molecular Properties

• Compound Name: (7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) hexanoate
• PubChem CID: 163115873
• Molecular Formula: C30H44O11
• Molecular Weight: 580.67 g/mol
• Exact Mass: 580.29
• IUPAC Name: (7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) hexanoate
• SMILES: CCCCCC(=O)OC1CC(OC(C)=O)C2(C)C(OC(C)=O)CCC(C)=CC3OC(=O)C4(C)OC34C(O)C2C1(C)O
• InChI: InChI=1S/C30H44O11/c1-8-9-10-11-23(33)39-21-15-20(38-18(4)32)27(5)19(37-17(3)31)13-12-16(2)14-22-30(25(34)24(27)28(21,6)36)29(7,41-30)26(35)40-22/h14,19-22,24-25,34,36H,8-13,15H2,1-7H3
• InChIKey: YPAHSMNJUJGLKN-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 158.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.67
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) hexanoate?

The IUPAC name of (7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) hexanoate (CID 163115873) is (7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) hexanoate.

What is the SMILES notation for (7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) hexanoate?

The canonical SMILES for (7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) hexanoate is CCCCCC(=O)OC1CC(OC(C)=O)C2(C)C(OC(C)=O)CCC(C)=CC3OC(=O)C4(C)OC34C(O)C2C1(C)O.

What is the InChIKey of (7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) hexanoate?

The InChIKey is YPAHSMNJUJGLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O11/c1-8-9-10-11-23(33)39-21-15-20(38-18(4)32)27(5)19(37-17(3)31)13-12-16(2)14-22-30(25(34)24(27)28(21,6)36)29(7,41-30)26(35)40-22/h14,19-22,24-25,34,36H,8-13,15H2,1-7H3.

What are the key properties of (7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) hexanoate?

(7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) hexanoate has a molecular weight of 580.67 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) hexanoate is sourced from PubChem (CID 163115873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).