(3aR,6aR)-3-[(1R,3aR,8aS)-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 14465606

About (3aR,6aR)-3-[(1R,3aR,8aS)-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

(3aR,6aR)-3-[(1R,3aR,8aS)-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 14465606) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3aR,6aR)-3-[(1R,3aR,8aS)-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: (3aR,6aR)-3-[(1R,3aR,8aS)-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: 14465606
• Molecular Formula: C20H28O3
• Molecular Weight: 316.44 g/mol
• Exact Mass: 316.20
• IUPAC Name: (3aR,6aR)-3-[(1R,3aR,8aS)-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)[C@@H]2CC[C@@](C)(C3=CO[C@@H]4OC(=O)C[C@H]34)[C@H]12
• 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/t13-,14-,17-,18-,20+/m1/s1
• InChIKey: PZPRJMGTPJGZHN-VIEOIBGJSA-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 (3aR,6aR)-3-[(1R,3aR,8aS)-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 (3aR,6aR)-3-[(1R,3aR,8aS)-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 14465606) is (3aR,6aR)-3-[(1R,3aR,8aS)-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 (3aR,6aR)-3-[(1R,3aR,8aS)-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 (3aR,6aR)-3-[(1R,3aR,8aS)-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)[C@@H]2CC[C@@](C)(C3=CO[C@@H]4OC(=O)C[C@H]34)[C@H]12.

What is the InChIKey of (3aR,6aR)-3-[(1R,3aR,8aS)-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-VIEOIBGJSA-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/t13-,14-,17-,18-,20+/m1/s1.

What are the key properties of (3aR,6aR)-3-[(1R,3aR,8aS)-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?

(3aR,6aR)-3-[(1R,3aR,8aS)-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 (3aR,6aR)-3-[(1R,3aR,8aS)-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 14465606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).