[(1aS,2S,2aS,3S,5R,5aS,6S,7aR)-3-acetyloxy-2,5-dihydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3,4-dimethoxybenzoate

C26H36O9 — CID 162927292

About [(1aS,2S,2aS,3S,5R,5aS,6S,7aR)-3-acetyloxy-2,5-dihydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3,4-dimethoxybenzoate

[(1aS,2S,2aS,3S,5R,5aS,6S,7aR)-3-acetyloxy-2,5-dihydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3,4-dimethoxybenzoate (PubChem CID 162927292) has the molecular formula C26H36O9 and a molecular weight of 492.57 g/mol. Its IUPAC name is [(1aS,2S,2aS,3S,5R,5aS,6S,7aR)-3-acetyloxy-2,5-dihydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3,4-dimethoxybenzoate.

Molecular Properties

• Compound Name: [(1aS,2S,2aS,3S,5R,5aS,6S,7aR)-3-acetyloxy-2,5-dihydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3,4-dimethoxybenzoate
• PubChem CID: 162927292
• Molecular Formula: C26H36O9
• Molecular Weight: 492.57 g/mol
• Exact Mass: 492.24
• IUPAC Name: [(1aS,2S,2aS,3S,5R,5aS,6S,7aR)-3-acetyloxy-2,5-dihydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3,4-dimethoxybenzoate
• SMILES: COc1ccc(C(=O)O[C@H]2C[C@@]3(C)O[C@H]3[C@@H](O)[C@@]3(C)[C@@H](OC(C)=O)C[C@@](O)(C(C)C)[C@H]23)cc1OC
• InChI: InChI=1S/C26H36O9/c1-13(2)26(30)12-19(33-14(3)27)25(5)20(26)18(11-24(4)22(35-24)21(25)28)34-23(29)15-8-9-16(31-6)17(10-15)32-7/h8-10,13,18-22,28,30H,11-12H2,1-7H3/t18-,19-,20+,21+,22-,24+,25-,26+/m0/s1
• InChIKey: IBEZMJKOIASRKO-OIPLLSDUSA-N
• XLogP: 2.50
• TPSA: 124.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.57
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1aS,2S,2aS,3S,5R,5aS,6S,7aR)-3-acetyloxy-2,5-dihydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3,4-dimethoxybenzoate?

The IUPAC name of [(1aS,2S,2aS,3S,5R,5aS,6S,7aR)-3-acetyloxy-2,5-dihydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3,4-dimethoxybenzoate (CID 162927292) is [(1aS,2S,2aS,3S,5R,5aS,6S,7aR)-3-acetyloxy-2,5-dihydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3,4-dimethoxybenzoate.

What is the SMILES notation for [(1aS,2S,2aS,3S,5R,5aS,6S,7aR)-3-acetyloxy-2,5-dihydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3,4-dimethoxybenzoate?

The canonical SMILES for [(1aS,2S,2aS,3S,5R,5aS,6S,7aR)-3-acetyloxy-2,5-dihydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)O[C@H]2C[C@@]3(C)O[C@H]3[C@@H](O)[C@@]3(C)[C@@H](OC(C)=O)C[C@@](O)(C(C)C)[C@H]23)cc1OC.

What is the InChIKey of [(1aS,2S,2aS,3S,5R,5aS,6S,7aR)-3-acetyloxy-2,5-dihydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3,4-dimethoxybenzoate?

The InChIKey is IBEZMJKOIASRKO-OIPLLSDUSA-N. The full InChI is InChI=1S/C26H36O9/c1-13(2)26(30)12-19(33-14(3)27)25(5)20(26)18(11-24(4)22(35-24)21(25)28)34-23(29)15-8-9-16(31-6)17(10-15)32-7/h8-10,13,18-22,28,30H,11-12H2,1-7H3/t18-,19-,20+,21+,22-,24+,25-,26+/m0/s1.

What are the key properties of [(1aS,2S,2aS,3S,5R,5aS,6S,7aR)-3-acetyloxy-2,5-dihydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3,4-dimethoxybenzoate?

[(1aS,2S,2aS,3S,5R,5aS,6S,7aR)-3-acetyloxy-2,5-dihydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3,4-dimethoxybenzoate has a molecular weight of 492.57 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1aS,2S,2aS,3S,5R,5aS,6S,7aR)-3-acetyloxy-2,5-dihydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 162927292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).