3-[5-(4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)penta-2,4-dienylidene]-4a,5,6,7,8,8a-hexahydrochromene-2,4-dione

C23H26O6 — CID 140536627

IUPAC3-[5-(4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)penta-2,4-dienylidene]-4a,5,6,7,8,8a-hexahydrochromene-2,4-dione
SMILESO=C1OC2CCCCC2C(=O)C1=CC=CC=CC1=C(O)C2CCCCC2OC1=O
InChIInChI=1S/C23H26O6/c24-20-14-8-4-6-12-18(14)28-22(26)16(20)10-2-1-3-11-17-21(25)15-9-5-7-13-19(15)29-23(17)27/h1-3,10-11,14-15,18-19,24H,4-9,12-13H2
InChIKeyVKMDCXRVUCIWMY-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.64
Rot. Bonds3

About 3-[5-(4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)penta-2,4-dienylidene]-4a,5,6,7,8,8a-hexahydrochromene-2,4-dione

3-[5-(4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)penta-2,4-dienylidene]-4a,5,6,7,8,8a-hexahydrochromene-2,4-dione (PubChem CID 140536627) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-[5-(4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)penta-2,4-dienylidene]-4a,5,6,7,8,8a-hexahydrochromene-2,4-dione.

Molecular Properties

Compound Name3-[5-(4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)penta-2,4-dienylidene]-4a,5,6,7,8,8a-hexahydrochromene-2,4-dione
PubChem CID140536627
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name3-[5-(4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)penta-2,4-dienylidene]-4a,5,6,7,8,8a-hexahydrochromene-2,4-dione
SMILESO=C1OC2CCCCC2C(=O)C1=CC=CC=CC1=C(O)C2CCCCC2OC1=O
InChIInChI=1S/C23H26O6/c24-20-14-8-4-6-12-18(14)28-22(26)16(20)10-2-1-3-11-17-21(25)15-9-5-7-13-19(15)29-23(17)27/h1-3,10-11,14-15,18-19,24H,4-9,12-13H2
InChIKeyVKMDCXRVUCIWMY-UHFFFAOYSA-N
XLogP3.64
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[5-(4-hydroxy-2-oxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydrobenzo[h]chromen-3-yl)penta-2,4-dienylidene]-4a,5,6,6a,7,8,9,10,10a,10b-decahydrobenzo[h]chromene-2,4-dione
CID 140536618
3-[5-(2,4-dioxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydrobenzo[h]chromen-3-ylidene)penta-1,3-dienyl]-2-oxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydrobenzo[h]chromen-4-olate
CID 140536617
5-[5-(4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione
CID 161446023
3-[5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 73164429
(4aS,9aR)-1,2,3,4,4a,9a-hexahydroxanthen-9-one
CID 10726796
3-methylidene-3a,4,5,6,7,8,9,10,11,12,13,14,15,15a-tetradecahydrocyclotetradeca[b]furan-2-one
CID 14543194
5-[7-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)hepta-2,4,6-trienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 59043284
(3Z)-3-(2,2,2-trifluoroethylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 10376158
(1S,8S)-9-oxabicyclo[6.2.0]decan-10-one
CID 101405571
(1R,12R)-13-oxabicyclo[10.2.0]tetradecan-14-one
CID 101342521
(1S,15R)-16-oxabicyclo[13.2.0]heptadecan-17-one
CID 28765601
(3E,3aS,6aS)-3-(iodomethylidene)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
CID 11780361

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)penta-2,4-dienylidene]-4a,5,6,7,8,8a-hexahydrochromene-2,4-dione?
The IUPAC name of 3-[5-(4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)penta-2,4-dienylidene]-4a,5,6,7,8,8a-hexahydrochromene-2,4-dione (CID 140536627) is 3-[5-(4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)penta-2,4-dienylidene]-4a,5,6,7,8,8a-hexahydrochromene-2,4-dione.
What is the SMILES notation for 3-[5-(4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)penta-2,4-dienylidene]-4a,5,6,7,8,8a-hexahydrochromene-2,4-dione?
The canonical SMILES for 3-[5-(4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)penta-2,4-dienylidene]-4a,5,6,7,8,8a-hexahydrochromene-2,4-dione is O=C1OC2CCCCC2C(=O)C1=CC=CC=CC1=C(O)C2CCCCC2OC1=O.
What is the InChIKey of 3-[5-(4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)penta-2,4-dienylidene]-4a,5,6,7,8,8a-hexahydrochromene-2,4-dione?
The InChIKey is VKMDCXRVUCIWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O6/c24-20-14-8-4-6-12-18(14)28-22(26)16(20)10-2-1-3-11-17-21(25)15-9-5-7-13-19(15)29-23(17)27/h1-3,10-11,14-15,18-19,24H,4-9,12-13H2.
What are the key properties of 3-[5-(4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)penta-2,4-dienylidene]-4a,5,6,7,8,8a-hexahydrochromene-2,4-dione?
3-[5-(4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)penta-2,4-dienylidene]-4a,5,6,7,8,8a-hexahydrochromene-2,4-dione has a molecular weight of 398.46 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)penta-2,4-dienylidene]-4a,5,6,7,8,8a-hexahydrochromene-2,4-dione is sourced from PubChem (CID 140536627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).