6-decyl-2-heptyl-2,3,5,6-tetrahydropyrano[3,4-b]pyran-4,8-dione

C25H42O4 — CID 45359357

IUPAC6-decyl-2-heptyl-2,3,5,6-tetrahydropyrano[3,4-b]pyran-4,8-dione
SMILESCCCCCCCCCCC1CC2=C(OC(CCCCCCC)CC2=O)C(=O)O1
InChIInChI=1S/C25H42O4/c1-3-5-7-9-10-11-13-15-16-20-18-22-23(26)19-21(17-14-12-8-6-4-2)28-24(22)25(27)29-20/h20-21H,3-19H2,1-2H3
InChIKeyCEMQZGZZHQFZOZ-UHFFFAOYSA-N
MW406.61 g/mol
LogP6.81
Rot. Bonds15

About 6-decyl-2-heptyl-2,3,5,6-tetrahydropyrano[3,4-b]pyran-4,8-dione

6-decyl-2-heptyl-2,3,5,6-tetrahydropyrano[3,4-b]pyran-4,8-dione (PubChem CID 45359357) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is 6-decyl-2-heptyl-2,3,5,6-tetrahydropyrano[3,4-b]pyran-4,8-dione.

Molecular Properties

Compound Name6-decyl-2-heptyl-2,3,5,6-tetrahydropyrano[3,4-b]pyran-4,8-dione
PubChem CID45359357
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name6-decyl-2-heptyl-2,3,5,6-tetrahydropyrano[3,4-b]pyran-4,8-dione
SMILESCCCCCCCCCCC1CC2=C(OC(CCCCCCC)CC2=O)C(=O)O1
InChIInChI=1S/C25H42O4/c1-3-5-7-9-10-11-13-15-16-20-18-22-23(26)19-21(17-14-12-8-6-4-2)28-24(22)25(27)29-20/h20-21H,3-19H2,1-2H3
InChIKeyCEMQZGZZHQFZOZ-UHFFFAOYSA-N
XLogP6.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R,6R)-2-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-6-yl]methyl (Z)-octadec-9-enoate
CID 44376218
(3aS,5S,9bS)-5-methyl-7,8-di(propan-2-yloxy)-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione
CID 10405591
[(2S,4R)-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate
CID 12971672
[(2S,4R,8R)-4-acetyloxy-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate
CID 14314230
[(2S,4R,8S)-4-acetyloxy-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate
CID 23244771
Ethyl 4-[5-(4-ethoxycarbonyl-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
CID 19757167
Ethyl 4-[5-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
CID 19757204
Ethyl 4-[5-(4-butyl-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
CID 19757214
Ethyl 5-butyl-2-methyl-4-oxofuran-3-carboxylate
CID 19778719
Ethyl 5-hexyl-2-methyl-4-oxofuran-3-carboxylate
CID 21465721
2-(6'-Carbethoxyhexyl)-3-methoxy-4-acetoxy-2-cyclopenten-1-one
CID 21541484
Hydroxydecyl ubiquinoyl dipalmitoyl glycerate
CID 45109834

Frequently Asked Questions

What is the IUPAC name of 6-decyl-2-heptyl-2,3,5,6-tetrahydropyrano[3,4-b]pyran-4,8-dione?
The IUPAC name of 6-decyl-2-heptyl-2,3,5,6-tetrahydropyrano[3,4-b]pyran-4,8-dione (CID 45359357) is 6-decyl-2-heptyl-2,3,5,6-tetrahydropyrano[3,4-b]pyran-4,8-dione.
What is the SMILES notation for 6-decyl-2-heptyl-2,3,5,6-tetrahydropyrano[3,4-b]pyran-4,8-dione?
The canonical SMILES for 6-decyl-2-heptyl-2,3,5,6-tetrahydropyrano[3,4-b]pyran-4,8-dione is CCCCCCCCCCC1CC2=C(OC(CCCCCCC)CC2=O)C(=O)O1.
What is the InChIKey of 6-decyl-2-heptyl-2,3,5,6-tetrahydropyrano[3,4-b]pyran-4,8-dione?
The InChIKey is CEMQZGZZHQFZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O4/c1-3-5-7-9-10-11-13-15-16-20-18-22-23(26)19-21(17-14-12-8-6-4-2)28-24(22)25(27)29-20/h20-21H,3-19H2,1-2H3.
What are the key properties of 6-decyl-2-heptyl-2,3,5,6-tetrahydropyrano[3,4-b]pyran-4,8-dione?
6-decyl-2-heptyl-2,3,5,6-tetrahydropyrano[3,4-b]pyran-4,8-dione has a molecular weight of 406.61 g/mol, XLogP of 6.81, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-decyl-2-heptyl-2,3,5,6-tetrahydropyrano[3,4-b]pyran-4,8-dione is sourced from PubChem (CID 45359357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).