[(2R,4'S,4aS,6'R,8aS)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] 3-methylbutanoate

C30H44O6 — CID 44542223

About [(2R,4'S,4aS,6'R,8aS)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] 3-methylbutanoate

[(2R,4'S,4aS,6'R,8aS)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] 3-methylbutanoate (PubChem CID 44542223) has the molecular formula C30H44O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is [(2R,4'S,4aS,6'R,8aS)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,4'S,4aS,6'R,8aS)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] 3-methylbutanoate
• PubChem CID: 44542223
• Molecular Formula: C30H44O6
• Molecular Weight: 500.68 g/mol
• Exact Mass: 500.31
• IUPAC Name: [(2R,4'S,4aS,6'R,8aS)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] 3-methylbutanoate
• SMILES: C=C(C)CCC/C(C)=C/[C@H]1C[C@](C)(OC(=O)CC(C)C)C[C@@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@@H]3O2)O1
• InChI: InChI=1S/C30H44O6/c1-19(2)9-8-10-21(5)12-24-16-29(7,36-28(33)11-20(3)4)18-30(34-24)15-23(17-31)25-14-26(32)22(6)13-27(25)35-30/h12-13,15,20,24-25,27,31H,1,8-11,14,16-18H2,2-7H3/b21-12+/t24-,25-,27-,29-,30-/m0/s1
• InChIKey: WNAYBGQHONDZGG-WPXXVZSASA-N
• XLogP: 5.76
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.68
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
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 [(2R,4'S,4aS,6'R,8aS)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] 3-methylbutanoate?

The IUPAC name of [(2R,4'S,4aS,6'R,8aS)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] 3-methylbutanoate (CID 44542223) is [(2R,4'S,4aS,6'R,8aS)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] 3-methylbutanoate.

What is the SMILES notation for [(2R,4'S,4aS,6'R,8aS)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] 3-methylbutanoate?

The canonical SMILES for [(2R,4'S,4aS,6'R,8aS)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] 3-methylbutanoate is C=C(C)CCC/C(C)=C/[C@H]1C[C@](C)(OC(=O)CC(C)C)C[C@@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@@H]3O2)O1.

What is the InChIKey of [(2R,4'S,4aS,6'R,8aS)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] 3-methylbutanoate?

The InChIKey is WNAYBGQHONDZGG-WPXXVZSASA-N. The full InChI is InChI=1S/C30H44O6/c1-19(2)9-8-10-21(5)12-24-16-29(7,36-28(33)11-20(3)4)18-30(34-24)15-23(17-31)25-14-26(32)22(6)13-27(25)35-30/h12-13,15,20,24-25,27,31H,1,8-11,14,16-18H2,2-7H3/b21-12+/t24-,25-,27-,29-,30-/m0/s1.

What are the key properties of [(2R,4'S,4aS,6'R,8aS)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] 3-methylbutanoate?

[(2R,4'S,4aS,6'R,8aS)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] 3-methylbutanoate has a molecular weight of 500.68 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4'S,4aS,6'R,8aS)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] 3-methylbutanoate is sourced from PubChem (CID 44542223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).