(3E,5E)-6-[(1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]-2-methylhepta-3,5-dien-2-ol

C20H32O2 — CID 11781684

About (3E,5E)-6-[(1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]-2-methylhepta-3,5-dien-2-ol

(3E,5E)-6-[(1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]-2-methylhepta-3,5-dien-2-ol (PubChem CID 11781684) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (3E,5E)-6-[(1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]-2-methylhepta-3,5-dien-2-ol.

Molecular Properties

• Compound Name: (3E,5E)-6-[(1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]-2-methylhepta-3,5-dien-2-ol
• PubChem CID: 11781684
• Molecular Formula: C20H32O2
• Molecular Weight: 304.47 g/mol
• Exact Mass: 304.24
• IUPAC Name: (3E,5E)-6-[(1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]-2-methylhepta-3,5-dien-2-ol
• SMILES: C/C(=C\C=C\C(C)(C)O)[C@H]1CC[C@@]2(C)C[C@H]3O[C@@]3(C)CC[C@H]12
• InChI: InChI=1S/C20H32O2/c1-14(7-6-10-18(2,3)21)15-8-11-19(4)13-17-20(5,22-17)12-9-16(15)19/h6-7,10,15-17,21H,8-9,11-13H2,1-5H3/b10-6+,14-7+/t15-,16-,17-,19+,20+/m1/s1
• InChIKey: UDVZMOTUBCVGTA-SDAHIRSCSA-N
• XLogP: 4.63
• TPSA: 32.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	304.47
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-[(1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]-2-methylhepta-3,5-dien-2-ol?

The IUPAC name of (3E,5E)-6-[(1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]-2-methylhepta-3,5-dien-2-ol (CID 11781684) is (3E,5E)-6-[(1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]-2-methylhepta-3,5-dien-2-ol.

What is the SMILES notation for (3E,5E)-6-[(1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]-2-methylhepta-3,5-dien-2-ol?

The canonical SMILES for (3E,5E)-6-[(1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]-2-methylhepta-3,5-dien-2-ol is C/C(=C\C=C\C(C)(C)O)[C@H]1CC[C@@]2(C)C[C@H]3O[C@@]3(C)CC[C@H]12.

What is the InChIKey of (3E,5E)-6-[(1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]-2-methylhepta-3,5-dien-2-ol?

The InChIKey is UDVZMOTUBCVGTA-SDAHIRSCSA-N. The full InChI is InChI=1S/C20H32O2/c1-14(7-6-10-18(2,3)21)15-8-11-19(4)13-17-20(5,22-17)12-9-16(15)19/h6-7,10,15-17,21H,8-9,11-13H2,1-5H3/b10-6+,14-7+/t15-,16-,17-,19+,20+/m1/s1.

What are the key properties of (3E,5E)-6-[(1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]-2-methylhepta-3,5-dien-2-ol?

(3E,5E)-6-[(1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]-2-methylhepta-3,5-dien-2-ol has a molecular weight of 304.47 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-6-[(1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]-2-methylhepta-3,5-dien-2-ol is sourced from PubChem (CID 11781684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).