(7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl) 3-methylbutanoate

C22H30O8 — CID 163002887

About (7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl) 3-methylbutanoate

(7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl) 3-methylbutanoate (PubChem CID 163002887) has the molecular formula C22H30O8 and a molecular weight of 422.47 g/mol. Its IUPAC name is (7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl) 3-methylbutanoate.

Molecular Properties

• Compound Name: (7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl) 3-methylbutanoate
• PubChem CID: 163002887
• Molecular Formula: C22H30O8
• Molecular Weight: 422.47 g/mol
• Exact Mass: 422.19
• IUPAC Name: (7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl) 3-methylbutanoate
• SMILES: C=C1C(=O)OC2C1C(O)C(OC(=O)CC(C)C)C(C)(O)C1C(OC(C)=O)C=C(C)C21
• InChI: InChI=1S/C22H30O8/c1-9(2)7-14(24)29-20-18(25)16-11(4)21(26)30-19(16)15-10(3)8-13(28-12(5)23)17(15)22(20,6)27/h8-9,13,15-20,25,27H,4,7H2,1-3,5-6H3
• InChIKey: NORZIJGYGVHETR-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.47
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl) 3-methylbutanoate?

The IUPAC name of (7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl) 3-methylbutanoate (CID 163002887) is (7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl) 3-methylbutanoate.

What is the SMILES notation for (7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl) 3-methylbutanoate?

The canonical SMILES for (7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl) 3-methylbutanoate is C=C1C(=O)OC2C1C(O)C(OC(=O)CC(C)C)C(C)(O)C1C(OC(C)=O)C=C(C)C21.

What is the InChIKey of (7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl) 3-methylbutanoate?

The InChIKey is NORZIJGYGVHETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O8/c1-9(2)7-14(24)29-20-18(25)16-11(4)21(26)30-19(16)15-10(3)8-13(28-12(5)23)17(15)22(20,6)27/h8-9,13,15-20,25,27H,4,7H2,1-3,5-6H3.

What are the key properties of (7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl) 3-methylbutanoate?

(7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl) 3-methylbutanoate has a molecular weight of 422.47 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl) 3-methylbutanoate is sourced from PubChem (CID 163002887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).