(2S,4'aR,6S,6'R,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-ol

C25H36O4 — CID 44605827

IUPAC(2S,4'aR,6S,6'R,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-ol
SMILESCC(C)=CCC/C(C)=C/[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@H]3C[C@@H](O)C(C)=C[C@H]3O2)O1
InChIInChI=1S/C25H36O4/c1-16(2)7-6-8-17(3)9-21-10-18(4)13-25(28-21)14-20(15-26)22-12-23(27)19(5)11-24(22)29-25/h7,9,11,13-14,21-24,26-27H,6,8,10,12,15H2,1-5H3/b17-9+/t21-,22-,23-,24-,25+/m1/s1
InChIKeyGYVVQYFUUGEIMA-UMDANYIUSA-N
MW400.56 g/mol
LogP4.76
Rot. Bonds5

About (2S,4'aR,6S,6'R,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-ol

(2S,4'aR,6S,6'R,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-ol (PubChem CID 44605827) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is (2S,4'aR,6S,6'R,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-ol.

Molecular Properties

Compound Name(2S,4'aR,6S,6'R,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-ol
PubChem CID44605827
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name(2S,4'aR,6S,6'R,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-ol
SMILESCC(C)=CCC/C(C)=C/[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@H]3C[C@@H](O)C(C)=C[C@H]3O2)O1
InChIInChI=1S/C25H36O4/c1-16(2)7-6-8-17(3)9-21-10-18(4)13-25(28-21)14-20(15-26)22-12-23(27)19(5)11-24(22)29-25/h7,9,11,13-14,21-24,26-27H,6,8,10,12,15H2,1-5H3/b17-9+/t21-,22-,23-,24-,25+/m1/s1
InChIKeyGYVVQYFUUGEIMA-UMDANYIUSA-N
XLogP4.76
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,4'aR,6S,6'R,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4'aR,6S,6'R,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-ol?
The IUPAC name of (2S,4'aR,6S,6'R,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-ol (CID 44605827) is (2S,4'aR,6S,6'R,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-ol.
What is the SMILES notation for (2S,4'aR,6S,6'R,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-ol?
The canonical SMILES for (2S,4'aR,6S,6'R,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-ol is CC(C)=CCC/C(C)=C/[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@H]3C[C@@H](O)C(C)=C[C@H]3O2)O1.
What is the InChIKey of (2S,4'aR,6S,6'R,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-ol?
The InChIKey is GYVVQYFUUGEIMA-UMDANYIUSA-N. The full InChI is InChI=1S/C25H36O4/c1-16(2)7-6-8-17(3)9-21-10-18(4)13-25(28-21)14-20(15-26)22-12-23(27)19(5)11-24(22)29-25/h7,9,11,13-14,21-24,26-27H,6,8,10,12,15H2,1-5H3/b17-9+/t21-,22-,23-,24-,25+/m1/s1.
What are the key properties of (2S,4'aR,6S,6'R,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-ol?
(2S,4'aR,6S,6'R,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-ol has a molecular weight of 400.56 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4'aR,6S,6'R,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-ol is sourced from PubChem (CID 44605827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).