3-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)-4,6a-dihydro-3aH-furo[2,3-b]furan-5-one

C20H28O3 — CID 14465605

About 3-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)-4,6a-dihydro-3aH-furo[2,3-b]furan-5-one

3-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)-4,6a-dihydro-3aH-furo[2,3-b]furan-5-one (PubChem CID 14465605) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 3-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)-4,6a-dihydro-3aH-furo[2,3-b]furan-5-one.

Molecular Properties

• Compound Name: 3-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)-4,6a-dihydro-3aH-furo[2,3-b]furan-5-one
• PubChem CID: 14465605
• Molecular Formula: C20H28O3
• Molecular Weight: 316.44 g/mol
• Exact Mass: 316.20
• IUPAC Name: 3-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)-4,6a-dihydro-3aH-furo[2,3-b]furan-5-one
• SMILES: C=C1CCCC(C)(C)C2CCC(C)(C3=COC4OC(=O)CC34)C12
• InChI: InChI=1S/C20H28O3/c1-12-6-5-8-19(2,3)14-7-9-20(4,17(12)14)15-11-22-18-13(15)10-16(21)23-18/h11,13-14,17-18H,1,5-10H2,2-4H3
• InChIKey: PZPRJMGTPJGZHN-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	316.44
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)-4,6a-dihydro-3aH-furo[2,3-b]furan-5-one?

The IUPAC name of 3-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)-4,6a-dihydro-3aH-furo[2,3-b]furan-5-one (CID 14465605) is 3-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)-4,6a-dihydro-3aH-furo[2,3-b]furan-5-one.

What is the SMILES notation for 3-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)-4,6a-dihydro-3aH-furo[2,3-b]furan-5-one?

The canonical SMILES for 3-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)-4,6a-dihydro-3aH-furo[2,3-b]furan-5-one is C=C1CCCC(C)(C)C2CCC(C)(C3=COC4OC(=O)CC34)C12.

What is the InChIKey of 3-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)-4,6a-dihydro-3aH-furo[2,3-b]furan-5-one?

The InChIKey is PZPRJMGTPJGZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-12-6-5-8-19(2,3)14-7-9-20(4,17(12)14)15-11-22-18-13(15)10-16(21)23-18/h11,13-14,17-18H,1,5-10H2,2-4H3.

What are the key properties of 3-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)-4,6a-dihydro-3aH-furo[2,3-b]furan-5-one?

3-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)-4,6a-dihydro-3aH-furo[2,3-b]furan-5-one has a molecular weight of 316.44 g/mol, XLogP of 4.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)-4,6a-dihydro-3aH-furo[2,3-b]furan-5-one is sourced from PubChem (CID 14465605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).