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

C25H34O4 — CID 75080098

IUPAC2-(2,6-dimethylhepta-1,5-dienyl)-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
SMILESCC(C)=CCCC(C)=CC1CC(C)=CC2(C=C(CO)C3CC(=O)C(C)=CC3O2)O1
InChIInChI=1S/C25H34O4/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/h7,9,11,13-14,21-22,24,26H,6,8,10,12,15H2,1-5H3
InChIKeyPRJFAAVCONGPLR-UHFFFAOYSA-N
MW398.54 g/mol
LogP4.96
Rot. Bonds5

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

2-(2,6-dimethylhepta-1,5-dienyl)-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one (PubChem CID 75080098) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is 2-(2,6-dimethylhepta-1,5-dienyl)-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one.

Molecular Properties

Compound Name2-(2,6-dimethylhepta-1,5-dienyl)-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
PubChem CID75080098
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name2-(2,6-dimethylhepta-1,5-dienyl)-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
SMILESCC(C)=CCCC(C)=CC1CC(C)=CC2(C=C(CO)C3CC(=O)C(C)=CC3O2)O1
InChIInChI=1S/C25H34O4/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/h7,9,11,13-14,21-22,24,26H,6,8,10,12,15H2,1-5H3
InChIKeyPRJFAAVCONGPLR-UHFFFAOYSA-N
XLogP4.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4'aR,6S,8'aR)-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 44605826
(2R,4'aS,6R,8'aS)-2-(2,6-dimethylhepta-1,5-dienyl)-4'-(methoxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
CID 123434975
(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'-carbaldehyde
CID 71579371
(2S,4'aR,6S,8'aR)-2-[(5S)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
CID 163060293
[(2S,4'aR,6S,8'aR)-2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl 4-methylbenzenesulfonate
CID 123231980
(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
2-[(1Z)-2,6-dimethylhepta-1,5-dienyl]oxirane
CID 11446544
4-hydroxy-5-(4-hydroxy-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-2-methylcyclohex-2-en-1-one
CID 78118801
(4S,5R)-4-hydroxy-5-[(4R,5E,9E)-4-hydroxy-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]-2-methylcyclohex-2-en-1-one
CID 71577242
(4R,5R)-5-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-methylcyclopent-2-en-1-one
CID 102574886
(3Z,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-[(4S)-4-hydroxy-4-methylhex-5-enylidene]oxolan-2-one
CID 162878046
(3E)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-(4-hydroxy-4-methylhex-5-enylidene)oxolan-2-one
CID 14633116

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylhepta-1,5-dienyl)-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?
The IUPAC name of 2-(2,6-dimethylhepta-1,5-dienyl)-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one (CID 75080098) is 2-(2,6-dimethylhepta-1,5-dienyl)-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one.
What is the SMILES notation for 2-(2,6-dimethylhepta-1,5-dienyl)-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?
The canonical SMILES for 2-(2,6-dimethylhepta-1,5-dienyl)-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one is CC(C)=CCCC(C)=CC1CC(C)=CC2(C=C(CO)C3CC(=O)C(C)=CC3O2)O1.
What is the InChIKey of 2-(2,6-dimethylhepta-1,5-dienyl)-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?
The InChIKey is PRJFAAVCONGPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O4/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/h7,9,11,13-14,21-22,24,26H,6,8,10,12,15H2,1-5H3.
What are the key properties of 2-(2,6-dimethylhepta-1,5-dienyl)-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?
2-(2,6-dimethylhepta-1,5-dienyl)-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one has a molecular weight of 398.54 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylhepta-1,5-dienyl)-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one is sourced from PubChem (CID 75080098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).