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

C31H37O6- — CID 140536617

IUPAC3-[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
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/p-1
InChIKeyFIHKSXORTICPTA-UHFFFAOYSA-M
MW505.63 g/mol
LogP4.49
Rot. Bonds3

About 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

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 (PubChem CID 140536617) has the molecular formula C31H37O6- and a molecular weight of 505.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID140536617
Molecular FormulaC31H37O6-
Molecular Weight505.63 g/mol
Exact Mass505.26
IUPAC Name3-[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
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/p-1
InChIKeyFIHKSXORTICPTA-UHFFFAOYSA-M
XLogP4.49
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.63
LogP ≤ 54.49
H-Bond Donors ≤ 50
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'}

Analyze 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 with MolForge

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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-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
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
(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
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
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
3,3a,4,5,6,7,7a,7b-octahydro-1aH-naphtho[1,2-b]oxiren-2-one
CID 130037537
3-[3-(7,11-dimethyl-2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)prop-1-enyl]-7,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate;methane;molecular hydrogen
CID 160651494
2-[(1E,3E)-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate
CID 20582275
1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methane
CID 159429380
5-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate
CID 59043311
chlororuthenium;1-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(triphenylphosphane)
CID 171369681

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1OC2C(CCC3CCCCC32)C(=O)C1=CC=CC=CC1=C([O-])C2CCC3CCCCC3C2OC1=O.
What is the InChIKey of 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?
The InChIKey is FIHKSXORTICPTA-UHFFFAOYSA-M. 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/p-1.
What are the key properties of 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?
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 has a molecular weight of 505.63 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140536617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).