1,12-dihydroxy-9,9,18-trimethyl-19-(4-methyl-5-oxo-2H-furan-2-yl)-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricos-14-ene-5,22-dione

C28H34O9 — CID 163136114

About 1,12-dihydroxy-9,9,18-trimethyl-19-(4-methyl-5-oxo-2H-furan-2-yl)-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricos-14-ene-5,22-dione

1,12-dihydroxy-9,9,18-trimethyl-19-(4-methyl-5-oxo-2H-furan-2-yl)-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricos-14-ene-5,22-dione (PubChem CID 163136114) has the molecular formula C28H34O9 and a molecular weight of 514.57 g/mol. Its IUPAC name is 1,12-dihydroxy-9,9,18-trimethyl-19-(4-methyl-5-oxo-2H-furan-2-yl)-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricos-14-ene-5,22-dione.

Molecular Properties

• Compound Name: 1,12-dihydroxy-9,9,18-trimethyl-19-(4-methyl-5-oxo-2H-furan-2-yl)-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricos-14-ene-5,22-dione
• PubChem CID: 163136114
• Molecular Formula: C28H34O9
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.22
• IUPAC Name: 1,12-dihydroxy-9,9,18-trimethyl-19-(4-methyl-5-oxo-2H-furan-2-yl)-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricos-14-ene-5,22-dione
• SMILES: CC1=CC(C2OC34C(=O)CC5(O)CC67OC(=O)CC6OC(C)(C)C7CC(O)C5C3=CCC4C2C)OC1=O
• InChI: InChI=1S/C28H34O9/c1-12-7-17(34-24(12)32)23-13(2)14-5-6-15-22-16(29)8-18-25(3,4)35-20-9-21(31)36-27(18,20)11-26(22,33)10-19(30)28(14,15)37-23/h6-7,13-14,16-18,20,22-23,29,33H,5,8-11H2,1-4H3
• InChIKey: HZXHQLQTYPJSOC-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	2
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 1,12-dihydroxy-9,9,18-trimethyl-19-(4-methyl-5-oxo-2H-furan-2-yl)-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricos-14-ene-5,22-dione?

The IUPAC name of 1,12-dihydroxy-9,9,18-trimethyl-19-(4-methyl-5-oxo-2H-furan-2-yl)-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricos-14-ene-5,22-dione (CID 163136114) is 1,12-dihydroxy-9,9,18-trimethyl-19-(4-methyl-5-oxo-2H-furan-2-yl)-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricos-14-ene-5,22-dione.

What is the SMILES notation for 1,12-dihydroxy-9,9,18-trimethyl-19-(4-methyl-5-oxo-2H-furan-2-yl)-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricos-14-ene-5,22-dione?

The canonical SMILES for 1,12-dihydroxy-9,9,18-trimethyl-19-(4-methyl-5-oxo-2H-furan-2-yl)-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricos-14-ene-5,22-dione is CC1=CC(C2OC34C(=O)CC5(O)CC67OC(=O)CC6OC(C)(C)C7CC(O)C5C3=CCC4C2C)OC1=O.

What is the InChIKey of 1,12-dihydroxy-9,9,18-trimethyl-19-(4-methyl-5-oxo-2H-furan-2-yl)-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricos-14-ene-5,22-dione?

The InChIKey is HZXHQLQTYPJSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O9/c1-12-7-17(34-24(12)32)23-13(2)14-5-6-15-22-16(29)8-18-25(3,4)35-20-9-21(31)36-27(18,20)11-26(22,33)10-19(30)28(14,15)37-23/h6-7,13-14,16-18,20,22-23,29,33H,5,8-11H2,1-4H3.

What are the key properties of 1,12-dihydroxy-9,9,18-trimethyl-19-(4-methyl-5-oxo-2H-furan-2-yl)-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricos-14-ene-5,22-dione?

1,12-dihydroxy-9,9,18-trimethyl-19-(4-methyl-5-oxo-2H-furan-2-yl)-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricos-14-ene-5,22-dione has a molecular weight of 514.57 g/mol, XLogP of 1.53, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,12-dihydroxy-9,9,18-trimethyl-19-(4-methyl-5-oxo-2H-furan-2-yl)-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricos-14-ene-5,22-dione is sourced from PubChem (CID 163136114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).