2-(2,6-dimethylhepta-1,5-dienyl)-4-ethenyl-7-hydroxy-4,10-dimethyl-2,3-dihydropyrano[3,2-c]chromen-5-one

C25H30O4 — CID 162905079

IUPAC2-(2,6-dimethylhepta-1,5-dienyl)-4-ethenyl-7-hydroxy-4,10-dimethyl-2,3-dihydropyrano[3,2-c]chromen-5-one
SMILESC=CC1(C)CC(C=C(C)CCC=C(C)C)Oc2c1c(=O)oc1c(O)ccc(C)c21
InChIInChI=1S/C25H30O4/c1-7-25(6)14-18(13-16(4)10-8-9-15(2)3)28-23-20-17(5)11-12-19(26)22(20)29-24(27)21(23)25/h7,9,11-13,18,26H,1,8,10,14H2,2-6H3
InChIKeyYYTDIFAVQFQGAJ-UHFFFAOYSA-N
MW394.51 g/mol
LogP6.09
Rot. Bonds5

About 2-(2,6-dimethylhepta-1,5-dienyl)-4-ethenyl-7-hydroxy-4,10-dimethyl-2,3-dihydropyrano[3,2-c]chromen-5-one

2-(2,6-dimethylhepta-1,5-dienyl)-4-ethenyl-7-hydroxy-4,10-dimethyl-2,3-dihydropyrano[3,2-c]chromen-5-one (PubChem CID 162905079) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is 2-(2,6-dimethylhepta-1,5-dienyl)-4-ethenyl-7-hydroxy-4,10-dimethyl-2,3-dihydropyrano[3,2-c]chromen-5-one.

Molecular Properties

Compound Name2-(2,6-dimethylhepta-1,5-dienyl)-4-ethenyl-7-hydroxy-4,10-dimethyl-2,3-dihydropyrano[3,2-c]chromen-5-one
PubChem CID162905079
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name2-(2,6-dimethylhepta-1,5-dienyl)-4-ethenyl-7-hydroxy-4,10-dimethyl-2,3-dihydropyrano[3,2-c]chromen-5-one
SMILESC=CC1(C)CC(C=C(C)CCC=C(C)C)Oc2c1c(=O)oc1c(O)ccc(C)c21
InChIInChI=1S/C25H30O4/c1-7-25(6)14-18(13-16(4)10-8-9-15(2)3)28-23-20-17(5)11-12-19(26)22(20)29-24(27)21(23)25/h7,9,11-13,18,26H,1,8,10,14H2,2-6H3
InChIKeyYYTDIFAVQFQGAJ-UHFFFAOYSA-N
XLogP6.09
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E,6E)-7-[(2R,4S)-4-ethenyl-4,6-dimethyl-5-oxo-2,3-dihydropyrano[2,3-b]chromen-2-yl]-2,6-dimethylhepta-2,6-dienal
CID 14104260
2-[(1Z)-2,6-dimethylhepta-1,5-dienyl]oxirane
CID 11446544
(2R,3'S,4R)-4-ethenyl-3'-hydroxy-4,4',4',10-tetramethylspiro[3H-pyrano[3,2-c]chromene-2,2'-oxetane]-5-one
CID 163009370
(2R,3S)-3-(4,8-dimethylnona-3,7-dienyl)-7-methoxy-2,3-dimethyl-2H-furo[3,2-c]chromen-4-one
CID 162930178
5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,4,8,10-tetrahydroxy-11-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one
CID 169084562
2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one
CID 6443495
(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
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-8-hydroxy-4-propan-2-yloxychromen-2-one
CID 19929558
4-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-propan-2-yloxychromen-2-one
CID 54572271
2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-ethenyl-2,5-dihydrofuran
CID 11790665
(2S,4R)-4-ethenyl-2-hydroxy-2-[(1R)-1-hydroxy-2-methylprop-2-enyl]-4,10-dimethyl-3H-pyrano[3,2-c]chromen-5-one
CID 162932416

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylhepta-1,5-dienyl)-4-ethenyl-7-hydroxy-4,10-dimethyl-2,3-dihydropyrano[3,2-c]chromen-5-one?
The IUPAC name of 2-(2,6-dimethylhepta-1,5-dienyl)-4-ethenyl-7-hydroxy-4,10-dimethyl-2,3-dihydropyrano[3,2-c]chromen-5-one (CID 162905079) is 2-(2,6-dimethylhepta-1,5-dienyl)-4-ethenyl-7-hydroxy-4,10-dimethyl-2,3-dihydropyrano[3,2-c]chromen-5-one.
What is the SMILES notation for 2-(2,6-dimethylhepta-1,5-dienyl)-4-ethenyl-7-hydroxy-4,10-dimethyl-2,3-dihydropyrano[3,2-c]chromen-5-one?
The canonical SMILES for 2-(2,6-dimethylhepta-1,5-dienyl)-4-ethenyl-7-hydroxy-4,10-dimethyl-2,3-dihydropyrano[3,2-c]chromen-5-one is C=CC1(C)CC(C=C(C)CCC=C(C)C)Oc2c1c(=O)oc1c(O)ccc(C)c21.
What is the InChIKey of 2-(2,6-dimethylhepta-1,5-dienyl)-4-ethenyl-7-hydroxy-4,10-dimethyl-2,3-dihydropyrano[3,2-c]chromen-5-one?
The InChIKey is YYTDIFAVQFQGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O4/c1-7-25(6)14-18(13-16(4)10-8-9-15(2)3)28-23-20-17(5)11-12-19(26)22(20)29-24(27)21(23)25/h7,9,11-13,18,26H,1,8,10,14H2,2-6H3.
What are the key properties of 2-(2,6-dimethylhepta-1,5-dienyl)-4-ethenyl-7-hydroxy-4,10-dimethyl-2,3-dihydropyrano[3,2-c]chromen-5-one?
2-(2,6-dimethylhepta-1,5-dienyl)-4-ethenyl-7-hydroxy-4,10-dimethyl-2,3-dihydropyrano[3,2-c]chromen-5-one has a molecular weight of 394.51 g/mol, XLogP of 6.09, 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-ethenyl-7-hydroxy-4,10-dimethyl-2,3-dihydropyrano[3,2-c]chromen-5-one is sourced from PubChem (CID 162905079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).