(2S,4'aR,6S,8'aR)-2-(2,6-dimethylhepta-1,5-dienyl)-4'-(fluoromethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one

C25H33FO3 — CID 123776414

IUPAC(2S,4'aR,6S,8'aR)-2-(2,6-dimethylhepta-1,5-dienyl)-4'-(fluoromethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
SMILESCC(C)=CCCC(C)=C[C@@H]1CC(C)=C[C@]2(C=C(CF)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1
InChIInChI=1S/C25H33FO3/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/h7,9,11,13-14,21-22,24H,6,8,10,12,15H2,1-5H3/t21-,22-,24-,25+/m1/s1
InChIKeyLISGZTVGWVSMGL-MFYODDQASA-N
MW400.53 g/mol
LogP5.94
Rot. Bonds5

About (2S,4'aR,6S,8'aR)-2-(2,6-dimethylhepta-1,5-dienyl)-4'-(fluoromethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one

(2S,4'aR,6S,8'aR)-2-(2,6-dimethylhepta-1,5-dienyl)-4'-(fluoromethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one (PubChem CID 123776414) has the molecular formula C25H33FO3 and a molecular weight of 400.53 g/mol. Its IUPAC name is (2S,4'aR,6S,8'aR)-2-(2,6-dimethylhepta-1,5-dienyl)-4'-(fluoromethyl)-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-(2,6-dimethylhepta-1,5-dienyl)-4'-(fluoromethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
PubChem CID123776414
Molecular FormulaC25H33FO3
Molecular Weight400.53 g/mol
Exact Mass400.24
IUPAC Name(2S,4'aR,6S,8'aR)-2-(2,6-dimethylhepta-1,5-dienyl)-4'-(fluoromethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
SMILESCC(C)=CCCC(C)=C[C@@H]1CC(C)=C[C@]2(C=C(CF)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1
InChIInChI=1S/C25H33FO3/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/h7,9,11,13-14,21-22,24H,6,8,10,12,15H2,1-5H3/t21-,22-,24-,25+/m1/s1
InChIKeyLISGZTVGWVSMGL-MFYODDQASA-N
XLogP5.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,4'aR,6S,8'aR)-2-(2,6-dimethylhepta-1,5-dienyl)-4'-(fluoromethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one with MolForge

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Related Compounds

Phorbaketal I
CID 71579371
Phorbaketal A
CID 44605826
Phorbaketal E
CID 71579367
(2S,4'aR,6S,8'aR)-2-[(1E,5R)-5-hydroperoxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
CID 118710438
[(2S,4'aR,6S,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl acetate
CID 172460278
(2S,4'aR,6S,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(fluoromethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
CID 56929817
2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-carbaldehyde
CID 78118802
4-(Fluoromethyl)-7-methyl-2-(3-methylbut-3-enoxy)-2,4a,5,8a-tetrahydrochromen-6-one
CID 144343976
3-[(4,7-Dimethyl-6-oxo-2,4a,5,8a-tetrahydrochromen-2-yl)methyl]but-3-enyl hypofluorite
CID 169186239
(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
CID 46207153
[(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl acetate
CID 46207173
[(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl butanoate
CID 46207176

Frequently Asked Questions

What is the IUPAC name of (2S,4'aR,6S,8'aR)-2-(2,6-dimethylhepta-1,5-dienyl)-4'-(fluoromethyl)-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-(2,6-dimethylhepta-1,5-dienyl)-4'-(fluoromethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one (CID 123776414) is (2S,4'aR,6S,8'aR)-2-(2,6-dimethylhepta-1,5-dienyl)-4'-(fluoromethyl)-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-(2,6-dimethylhepta-1,5-dienyl)-4'-(fluoromethyl)-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-(2,6-dimethylhepta-1,5-dienyl)-4'-(fluoromethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one is CC(C)=CCCC(C)=C[C@@H]1CC(C)=C[C@]2(C=C(CF)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1.
What is the InChIKey of (2S,4'aR,6S,8'aR)-2-(2,6-dimethylhepta-1,5-dienyl)-4'-(fluoromethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?
The InChIKey is LISGZTVGWVSMGL-MFYODDQASA-N. The full InChI is InChI=1S/C25H33FO3/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/h7,9,11,13-14,21-22,24H,6,8,10,12,15H2,1-5H3/t21-,22-,24-,25+/m1/s1.
What are the key properties of (2S,4'aR,6S,8'aR)-2-(2,6-dimethylhepta-1,5-dienyl)-4'-(fluoromethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?
(2S,4'aR,6S,8'aR)-2-(2,6-dimethylhepta-1,5-dienyl)-4'-(fluoromethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one has a molecular weight of 400.53 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4'aR,6S,8'aR)-2-(2,6-dimethylhepta-1,5-dienyl)-4'-(fluoromethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one is sourced from PubChem (CID 123776414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).