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

C31H38O6 — CID 140536618

IUPAC3-[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
SMILESO=C1OC2C(CCC3CCCCC32)C(=O)C1=CC=CC=CC1=C(O)C2CCC3CCCCC3C2OC1=O
InChIInChI=1S/C31H38O6/c32-26-22-16-14-18-8-4-6-10-20(18)28(22)36-30(34)24(26)12-2-1-3-13-25-27(33)23-17-15-19-9-5-7-11-21(19)29(23)37-31(25)35/h1-3,12-13,18-23,28-29,32H,4-11,14-17H2
InChIKeyFIHKSXORTICPTA-UHFFFAOYSA-N
MW506.64 g/mol
LogP5.69
Rot. Bonds3

About 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

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 (PubChem CID 140536618) has the molecular formula C31H38O6 and a molecular weight of 506.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID140536618
Molecular FormulaC31H38O6
Molecular Weight506.64 g/mol
Exact Mass506.27
IUPAC Name3-[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
SMILESO=C1OC2C(CCC3CCCCC32)C(=O)C1=CC=CC=CC1=C(O)C2CCC3CCCCC3C2OC1=O
InChIInChI=1S/C31H38O6/c32-26-22-16-14-18-8-4-6-10-20(18)28(22)36-30(34)24(26)12-2-1-3-13-25-27(33)23-17-15-19-9-5-7-11-21(19)29(23)37-31(25)35/h1-3,12-13,18-23,28-29,32H,4-11,14-17H2
InChIKeyFIHKSXORTICPTA-UHFFFAOYSA-N
XLogP5.69
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 55.69
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-(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
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
3-[5-(2,4-dioxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-3-ylidene)penta-1,3-dienyl]-2-oxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-4-olate
CID 140536636
(3aR,6aS,9aR,9bS)-3-methylidene-3a,4,5,6,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
CID 101146780
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-propan-2-yl-4a,5,6,6a,7,8,9,10,10a,10b-decahydronaphtho[2,1-e][1,3]oxazine-2,4-dione
CID 74510191
3,3a,4,5,6,7,7a,7b-octahydro-1aH-naphtho[1,2-b]oxiren-2-one
CID 130037537
1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methane
CID 159429380
3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-3-carboxylic acid
CID 90333834
(4aS,4bR,8aS,10aR)-2,3,4,4a,4b,5,6,7,8,8a,10,10a-dodecahydro-1H-phenanthren-9-one
CID 12555701
1-[(8R,9R,10S,13S,14S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 154088667
2-[[(1S,2S)-2-cyclopentylcyclopentyl]iminomethyl]phenol
CID 135513792

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1OC2C(CCC3CCCCC32)C(=O)C1=CC=CC=CC1=C(O)C2CCC3CCCCC3C2OC1=O.
What is the InChIKey of 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?
The InChIKey is FIHKSXORTICPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O6/c32-26-22-16-14-18-8-4-6-10-20(18)28(22)36-30(34)24(26)12-2-1-3-13-25-27(33)23-17-15-19-9-5-7-11-21(19)29(23)37-31(25)35/h1-3,12-13,18-23,28-29,32H,4-11,14-17H2.
What are the key properties of 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?
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 has a molecular weight of 506.64 g/mol, XLogP of 5.69, 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,5,6,6a,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 is sourced from PubChem (CID 140536618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).