[1,3a,9-triacetyloxy-9a-(acetyloxymethyl)-5-hydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate

C32H44O12 — CID 85372637

About [1,3a,9-triacetyloxy-9a-(acetyloxymethyl)-5-hydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate

[1,3a,9-triacetyloxy-9a-(acetyloxymethyl)-5-hydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate (PubChem CID 85372637) has the molecular formula C32H44O12 and a molecular weight of 620.69 g/mol. Its IUPAC name is [1,3a,9-triacetyloxy-9a-(acetyloxymethyl)-5-hydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate.

Molecular Properties

• Compound Name: [1,3a,9-triacetyloxy-9a-(acetyloxymethyl)-5-hydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate
• PubChem CID: 85372637
• Molecular Formula: C32H44O12
• Molecular Weight: 620.69 g/mol
• Exact Mass: 620.28
• IUPAC Name: [1,3a,9-triacetyloxy-9a-(acetyloxymethyl)-5-hydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate
• SMILES: C=C(C)C1C=CC(OC(C)=O)C2(COC(C)=O)C(OC(=O)CCC)C3C(OC(C)=O)C(C)CC3(OC(C)=O)C(=O)C(C)(O)C12
• InChI: InChI=1S/C32H44O12/c1-10-11-24(37)43-28-25-26(42-20(7)35)17(4)14-32(25,44-21(8)36)29(38)30(9,39)27-22(16(2)3)12-13-23(41-19(6)34)31(27,28)15-40-18(5)33/h12-13,17,22-23,25-28,39H,2,10-11,14-15H2,1,3-9H3
• InChIKey: YFFHHGUZDPXARY-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 168.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.69
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1,3a,9-triacetyloxy-9a-(acetyloxymethyl)-5-hydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate?

The IUPAC name of [1,3a,9-triacetyloxy-9a-(acetyloxymethyl)-5-hydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate (CID 85372637) is [1,3a,9-triacetyloxy-9a-(acetyloxymethyl)-5-hydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate.

What is the SMILES notation for [1,3a,9-triacetyloxy-9a-(acetyloxymethyl)-5-hydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate?

The canonical SMILES for [1,3a,9-triacetyloxy-9a-(acetyloxymethyl)-5-hydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate is C=C(C)C1C=CC(OC(C)=O)C2(COC(C)=O)C(OC(=O)CCC)C3C(OC(C)=O)C(C)CC3(OC(C)=O)C(=O)C(C)(O)C12.

What is the InChIKey of [1,3a,9-triacetyloxy-9a-(acetyloxymethyl)-5-hydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate?

The InChIKey is YFFHHGUZDPXARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O12/c1-10-11-24(37)43-28-25-26(42-20(7)35)17(4)14-32(25,44-21(8)36)29(38)30(9,39)27-22(16(2)3)12-13-23(41-19(6)34)31(27,28)15-40-18(5)33/h12-13,17,22-23,25-28,39H,2,10-11,14-15H2,1,3-9H3.

What are the key properties of [1,3a,9-triacetyloxy-9a-(acetyloxymethyl)-5-hydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate?

[1,3a,9-triacetyloxy-9a-(acetyloxymethyl)-5-hydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate has a molecular weight of 620.69 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1,3a,9-triacetyloxy-9a-(acetyloxymethyl)-5-hydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate is sourced from PubChem (CID 85372637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).