(4,9,11,14-tetrahydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl) benzoate

C27H32O9 — CID 75220890

About (4,9,11,14-tetrahydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl) benzoate

(4,9,11,14-tetrahydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl) benzoate (PubChem CID 75220890) has the molecular formula C27H32O9 and a molecular weight of 500.54 g/mol. Its IUPAC name is (4,9,11,14-tetrahydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl) benzoate.

Molecular Properties

• Compound Name: (4,9,11,14-tetrahydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl) benzoate
• PubChem CID: 75220890
• Molecular Formula: C27H32O9
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.20
• IUPAC Name: (4,9,11,14-tetrahydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl) benzoate
• SMILES: CC1=C2C3(O)C(=O)OC(C)(C)C2(CC1O)C(OC(=O)c1ccccc1)C1C2(O)COC2CC(O)C13C
• InChI: InChI=1S/C27H32O9/c1-13-15(28)11-25-18(13)27(33,22(31)36-23(25,2)3)24(4)16(29)10-17-26(32,12-34-17)19(24)20(25)35-21(30)14-8-6-5-7-9-14/h5-9,15-17,19-20,28-29,32-33H,10-12H2,1-4H3
• InChIKey: BRXGDKXKUBKWTF-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 142.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4,9,11,14-tetrahydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl) benzoate?

The IUPAC name of (4,9,11,14-tetrahydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl) benzoate (CID 75220890) is (4,9,11,14-tetrahydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl) benzoate.

What is the SMILES notation for (4,9,11,14-tetrahydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl) benzoate?

The canonical SMILES for (4,9,11,14-tetrahydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl) benzoate is CC1=C2C3(O)C(=O)OC(C)(C)C2(CC1O)C(OC(=O)c1ccccc1)C1C2(O)COC2CC(O)C13C.

What is the InChIKey of (4,9,11,14-tetrahydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl) benzoate?

The InChIKey is BRXGDKXKUBKWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O9/c1-13-15(28)11-25-18(13)27(33,22(31)36-23(25,2)3)24(4)16(29)10-17-26(32,12-34-17)19(24)20(25)35-21(30)14-8-6-5-7-9-14/h5-9,15-17,19-20,28-29,32-33H,10-12H2,1-4H3.

What are the key properties of (4,9,11,14-tetrahydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl) benzoate?

(4,9,11,14-tetrahydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl) benzoate has a molecular weight of 500.54 g/mol, XLogP of 0.88, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4,9,11,14-tetrahydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl) benzoate is sourced from PubChem (CID 75220890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).