(3aR,4R,5R,6aS)-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C26H42O6 — CID 70358135

About (3aR,4R,5R,6aS)-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 70358135) has the molecular formula C26H42O6 and a molecular weight of 450.62 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

• Compound Name: (3aR,4R,5R,6aS)-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
• PubChem CID: 70358135
• Molecular Formula: C26H42O6
• Molecular Weight: 450.62 g/mol
• Exact Mass: 450.30
• IUPAC Name: (3aR,4R,5R,6aS)-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
• SMILES: CCCC[C@@H](C)[C@H](C=C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1
• InChI: InChI=1S/C26H42O6/c1-3-4-9-18(2)21(31-25-10-5-7-14-28-25)13-12-19-20-16-24(27)30-23(20)17-22(19)32-26-11-6-8-15-29-26/h12-13,18-23,25-26H,3-11,14-17H2,1-2H3/t18-,19-,20-,21+,22-,23+,25?,26?/m1/s1
• InChIKey: MOAKVTAAVCSRED-XHJANWNXSA-N
• XLogP: 5.14
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.62
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

The IUPAC name of (3aR,4R,5R,6aS)-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 70358135) is (3aR,4R,5R,6aS)-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

The canonical SMILES for (3aR,4R,5R,6aS)-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCC[C@@H](C)[C@H](C=C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1.

What is the InChIKey of (3aR,4R,5R,6aS)-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

The InChIKey is MOAKVTAAVCSRED-XHJANWNXSA-N. The full InChI is InChI=1S/C26H42O6/c1-3-4-9-18(2)21(31-25-10-5-7-14-28-25)13-12-19-20-16-24(27)30-23(20)17-22(19)32-26-11-6-8-15-29-26/h12-13,18-23,25-26H,3-11,14-17H2,1-2H3/t18-,19-,20-,21+,22-,23+,25?,26?/m1/s1.

What are the key properties of (3aR,4R,5R,6aS)-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

(3aR,4R,5R,6aS)-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 450.62 g/mol, XLogP of 5.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,5R,6aS)-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 70358135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).