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

C27H36O11 — CID 163113099

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

(5,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl) propanoate (PubChem CID 163113099) has the molecular formula C27H36O11 and a molecular weight of 536.57 g/mol. Its IUPAC name is (5,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl) propanoate.

Molecular Properties

• Compound Name: (5,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl) propanoate
• PubChem CID: 163113099
• Molecular Formula: C27H36O11
• Molecular Weight: 536.57 g/mol
• Exact Mass: 536.23
• IUPAC Name: (5,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl) propanoate
• SMILES: CCC(=O)OC1CC(OC(C)=O)C2(C)C=CC(OC(C)=O)C(C)(O)C2C(O)C23OC2(C)C(=O)OC3C=C1C
• InChI: InChI=1S/C27H36O11/c1-8-20(30)36-16-12-18(35-15(4)29)24(5)10-9-17(34-14(3)28)25(6,33)21(24)22(31)27-19(11-13(16)2)37-23(32)26(27,7)38-27/h9-11,16-19,21-22,31,33H,8,12H2,1-7H3
• InChIKey: RMFPBRDGEISAFY-UHFFFAOYSA-N
• XLogP: 1.28
• TPSA: 158.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.57
LogP ≤ 5	1.28
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl) propanoate (CID 163113099) is (5,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl) propanoate.

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

The canonical SMILES for (5,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl) propanoate is CCC(=O)OC1CC(OC(C)=O)C2(C)C=CC(OC(C)=O)C(C)(O)C2C(O)C23OC2(C)C(=O)OC3C=C1C.

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

The InChIKey is RMFPBRDGEISAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O11/c1-8-20(30)36-16-12-18(35-15(4)29)24(5)10-9-17(34-14(3)28)25(6,33)21(24)22(31)27-19(11-13(16)2)37-23(32)26(27,7)38-27/h9-11,16-19,21-22,31,33H,8,12H2,1-7H3.

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

(5,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl) propanoate has a molecular weight of 536.57 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl) propanoate is sourced from PubChem (CID 163113099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).