(2S,4'aR,6S,8'aR)-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

C25H34O5 — CID 71578202

IUPAC(2S,4'aR,6S,8'aR)-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
SMILESCC1=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
InChIInChI=1S/C25H34O5/c1-16(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/h6,8-9,11,13-14,20-21,23,26,28H,7,10,12,15H2,1-5H3/b8-6+,16-9+/t20-,21-,23-,25+/m1/s1
InChIKeyYJRDLHQRPAPWKM-VJWRZOPTSA-N
MW414.54 g/mol
LogP3.93
Rot. Bonds5

About (2S,4'aR,6S,8'aR)-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

(2S,4'aR,6S,8'aR)-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 (PubChem CID 71578202) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is (2S,4'aR,6S,8'aR)-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.

Molecular Properties

Compound Name(2S,4'aR,6S,8'aR)-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
PubChem CID71578202
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name(2S,4'aR,6S,8'aR)-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
SMILESCC1=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
InChIInChI=1S/C25H34O5/c1-16(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/h6,8-9,11,13-14,20-21,23,26,28H,7,10,12,15H2,1-5H3/b8-6+,16-9+/t20-,21-,23-,25+/m1/s1
InChIKeyYJRDLHQRPAPWKM-VJWRZOPTSA-N
XLogP3.93
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,4'aR,6S,8'aR)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4'aR,6S,8'aR)-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?
The IUPAC name of (2S,4'aR,6S,8'aR)-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 (CID 71578202) is (2S,4'aR,6S,8'aR)-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.
What is the SMILES notation for (2S,4'aR,6S,8'aR)-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?
The canonical SMILES for (2S,4'aR,6S,8'aR)-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 is 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 (2S,4'aR,6S,8'aR)-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?
The InChIKey is YJRDLHQRPAPWKM-VJWRZOPTSA-N. The full InChI is InChI=1S/C25H34O5/c1-16(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/h6,8-9,11,13-14,20-21,23,26,28H,7,10,12,15H2,1-5H3/b8-6+,16-9+/t20-,21-,23-,25+/m1/s1.
What are the key properties of (2S,4'aR,6S,8'aR)-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?
(2S,4'aR,6S,8'aR)-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 has a molecular weight of 414.54 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4'aR,6S,8'aR)-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 is sourced from PubChem (CID 71578202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).