(2R,4'aS,6R,8'aS)-2-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one;(2R,4'aS,6R,8'aS)-2-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one

C50H68O10 — CID 157493153

About (2R,4'aS,6R,8'aS)-2-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one;(2R,4'aS,6R,8'aS)-2-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one

(2R,4'aS,6R,8'aS)-2-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one;(2R,4'aS,6R,8'aS)-2-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one (PubChem CID 157493153) has the molecular formula C50H68O10 and a molecular weight of 829.08 g/mol. Its IUPAC name is (2R,4'aS,6R,8'aS)-2-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one;(2R,4'aS,6R,8'aS)-2-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one.

Molecular Properties

• Compound Name: (2R,4'aS,6R,8'aS)-2-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one;(2R,4'aS,6R,8'aS)-2-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
• PubChem CID: 157493153
• Molecular Formula: C50H68O10
• Molecular Weight: 829.08 g/mol
• Exact Mass: 828.48
• IUPAC Name: (2R,4'aS,6R,8'aS)-2-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one;(2R,4'aS,6R,8'aS)-2-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
• SMILES: C=C(C)C(O)CC/C(C)=C/[C@H]1CC(C)=C[C@@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@@H]3O2)O1.CC1=C[C@@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@@H]3O2)O[C@@H](/C=C(\C)C/C=C/C(C)(C)O)C1
• InChI: InChI=1S/2C25H34O5/c1-15(2)22(27)7-6-16(3)8-20-9-17(4)12-25(29-20)13-19(14-26)21-11-23(28)18(5)10-24(21)30-25;1-16(7-6-8-24(4,5)28)9-20-10-17(2)13-25(29-20)14-19(15-26)21-12-22(27)18(3)11-23(21)30-25/h8,10,12-13,20-22,24,26-27H,1,6-7,9,11,14H2,2-5H3;6,8-9,11,13-14,20-21,23,26,28H,7,10,12,15H2,1-5H3/b16-8+;8-6+,16-9+/t20-,21-,22?,24-,25+;20-,21-,23-,25+/m00/s1
• InChIKey: BXNBNYBZPCBWQN-OXVVATBVSA-N
• XLogP: 7.87
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.08
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4'aS,6R,8'aS)-2-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one;(2R,4'aS,6R,8'aS)-2-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?

The IUPAC name of (2R,4'aS,6R,8'aS)-2-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one;(2R,4'aS,6R,8'aS)-2-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one (CID 157493153) is (2R,4'aS,6R,8'aS)-2-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one;(2R,4'aS,6R,8'aS)-2-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one.

What is the SMILES notation for (2R,4'aS,6R,8'aS)-2-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one;(2R,4'aS,6R,8'aS)-2-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?

The canonical SMILES for (2R,4'aS,6R,8'aS)-2-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one;(2R,4'aS,6R,8'aS)-2-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one is C=C(C)C(O)CC/C(C)=C/[C@H]1CC(C)=C[C@@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@@H]3O2)O1.CC1=C[C@@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@@H]3O2)O[C@@H](/C=C(\C)C/C=C/C(C)(C)O)C1.

What is the InChIKey of (2R,4'aS,6R,8'aS)-2-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one;(2R,4'aS,6R,8'aS)-2-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?

The InChIKey is BXNBNYBZPCBWQN-OXVVATBVSA-N. The full InChI is InChI=1S/2C25H34O5/c1-15(2)22(27)7-6-16(3)8-20-9-17(4)12-25(29-20)13-19(14-26)21-11-23(28)18(5)10-24(21)30-25;1-16(7-6-8-24(4,5)28)9-20-10-17(2)13-25(29-20)14-19(15-26)21-12-22(27)18(3)11-23(21)30-25/h8,10,12-13,20-22,24,26-27H,1,6-7,9,11,14H2,2-5H3;6,8-9,11,13-14,20-21,23,26,28H,7,10,12,15H2,1-5H3/b16-8+;8-6+,16-9+/t20-,21-,22?,24-,25+;20-,21-,23-,25+/m00/s1.

What are the key properties of (2R,4'aS,6R,8'aS)-2-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one;(2R,4'aS,6R,8'aS)-2-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?

(2R,4'aS,6R,8'aS)-2-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one;(2R,4'aS,6R,8'aS)-2-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one has a molecular weight of 829.08 g/mol, XLogP of 7.87, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4'aS,6R,8'aS)-2-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one;(2R,4'aS,6R,8'aS)-2-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one is sourced from PubChem (CID 157493153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).