4-hydroxy-3-[(E)-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyran-4-ylidene]methyl]-7-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyrylium-4-yl]bicyclo[4.1.0]hept-2-en-2-olate

C46H56O6 — CID 163601724

IUPAC4-hydroxy-3-[(E)-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyran-4-ylidene]methyl]-7-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyrylium-4-yl]bicyclo[4.1.0]hept-2-en-2-olate
SMILESCC(C)COCC(C)(C)C1=C/C(=C/C2=C([O-])C3C(CC2O)C3c2cc(-c3ccccc3)[o+]c(C(C)(C)COCC(C)C)c2)C=C(c2ccccc2)O1
InChIInChI=1S/C46H56O6/c1-29(2)25-49-27-45(5,6)40-21-31(20-38(51-40)32-15-11-9-12-16-32)19-35-37(47)24-36-42(43(36)44(35)48)34-22-39(33-17-13-10-14-18-33)52-41(23-34)46(7,8)28-50-26-30(3)4/h9-23,29-30,36-37,42-43,47H,24-28H2,1-8H3/b31-19+
InChIKeyGYFOSIHXMIZQPV-ZCTHSVRISA-N
MW704.95 g/mol
LogP9.47
Rot. Bonds14

About 4-hydroxy-3-[(E)-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyran-4-ylidene]methyl]-7-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyrylium-4-yl]bicyclo[4.1.0]hept-2-en-2-olate

4-hydroxy-3-[(E)-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyran-4-ylidene]methyl]-7-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyrylium-4-yl]bicyclo[4.1.0]hept-2-en-2-olate (PubChem CID 163601724) has the molecular formula C46H56O6 and a molecular weight of 704.95 g/mol. Its IUPAC name is 4-hydroxy-3-[(E)-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyran-4-ylidene]methyl]-7-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyrylium-4-yl]bicyclo[4.1.0]hept-2-en-2-olate.

Molecular Properties

Compound Name4-hydroxy-3-[(E)-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyran-4-ylidene]methyl]-7-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyrylium-4-yl]bicyclo[4.1.0]hept-2-en-2-olate
PubChem CID163601724
Molecular FormulaC46H56O6
Molecular Weight704.95 g/mol
Exact Mass704.41
IUPAC Name4-hydroxy-3-[(E)-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyran-4-ylidene]methyl]-7-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyrylium-4-yl]bicyclo[4.1.0]hept-2-en-2-olate
SMILESCC(C)COCC(C)(C)C1=C/C(=C/C2=C([O-])C3C(CC2O)C3c2cc(-c3ccccc3)[o+]c(C(C)(C)COCC(C)C)c2)C=C(c2ccccc2)O1
InChIInChI=1S/C46H56O6/c1-29(2)25-49-27-45(5,6)40-21-31(20-38(51-40)32-15-11-9-12-16-32)19-35-37(47)24-36-42(43(36)44(35)48)34-22-39(33-17-13-10-14-18-33)52-41(23-34)46(7,8)28-50-26-30(3)4/h9-23,29-30,36-37,42-43,47H,24-28H2,1-8H3/b31-19+
InChIKeyGYFOSIHXMIZQPV-ZCTHSVRISA-N
XLogP9.47
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.95
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyran-4-ylidene]methyl]-7-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyrylium-4-yl]bicyclo[4.1.0]hept-2-ene-2,4-diol
CID 163601725
(4Z)-2-[(Z)-[2-(3,4-dichlorophenyl)-6-[2-methyl-1-(2-methylpropoxy)propan-2-yl]pyran-4-ylidene]methyl]-4-[[2-(3,4-dichlorophenyl)-6-[2-methyl-1-(2-methylpropoxy)propan-2-yl]pyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate
CID 177404398
4-[[2-(4-chloro-3-ethylphenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyrylium-4-yl]methylidene]-2-[(Z)-[2-(3,4-dichlorophenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyran-4-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one
CID 163426966
4-[4-(2,6-diphenylpyran-4-ylidene)but-2-en-2-yl]-2,6-diphenylpyrylium perchlorate
CID 74042276
2-[[2-(3,5-ditert-butyl-4-methoxyphenyl)-6-phenylpyran-4-ylidene]methyl]-4-[[2-(3,5-ditert-butyl-4-methoxyphenyl)-6-phenylpyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one
CID 58725832
1-[2-methyl-1-(2-phenylethoxy)propan-2-yl]-3-(2-methylpropoxymethyl)benzene
CID 134343942
1-fluoro-4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propoxy]methyl]-2-phenoxybenzene
CID 15582667
[2-(2,6-diphenylpyran-4-ylidene)-1-methoxyethylidene]tungsten
CID 11786839
benzene-1,2-diol;2-methyl-1-(2-methylpropoxy)propane
CID 175551749
2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxymethyl)propanoic acid
CID 22557178
1-[(2R)-1-(2-methylpropoxy)-3-(4-phenylphenyl)propan-2-yl]pyrrolidine-2,5-dione
CID 144581499
3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
CID 54974638

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(E)-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyran-4-ylidene]methyl]-7-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyrylium-4-yl]bicyclo[4.1.0]hept-2-en-2-olate?
The IUPAC name of 4-hydroxy-3-[(E)-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyran-4-ylidene]methyl]-7-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyrylium-4-yl]bicyclo[4.1.0]hept-2-en-2-olate (CID 163601724) is 4-hydroxy-3-[(E)-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyran-4-ylidene]methyl]-7-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyrylium-4-yl]bicyclo[4.1.0]hept-2-en-2-olate.
What is the SMILES notation for 4-hydroxy-3-[(E)-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyran-4-ylidene]methyl]-7-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyrylium-4-yl]bicyclo[4.1.0]hept-2-en-2-olate?
The canonical SMILES for 4-hydroxy-3-[(E)-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyran-4-ylidene]methyl]-7-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyrylium-4-yl]bicyclo[4.1.0]hept-2-en-2-olate is CC(C)COCC(C)(C)C1=C/C(=C/C2=C([O-])C3C(CC2O)C3c2cc(-c3ccccc3)[o+]c(C(C)(C)COCC(C)C)c2)C=C(c2ccccc2)O1.
What is the InChIKey of 4-hydroxy-3-[(E)-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyran-4-ylidene]methyl]-7-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyrylium-4-yl]bicyclo[4.1.0]hept-2-en-2-olate?
The InChIKey is GYFOSIHXMIZQPV-ZCTHSVRISA-N. The full InChI is InChI=1S/C46H56O6/c1-29(2)25-49-27-45(5,6)40-21-31(20-38(51-40)32-15-11-9-12-16-32)19-35-37(47)24-36-42(43(36)44(35)48)34-22-39(33-17-13-10-14-18-33)52-41(23-34)46(7,8)28-50-26-30(3)4/h9-23,29-30,36-37,42-43,47H,24-28H2,1-8H3/b31-19+.
What are the key properties of 4-hydroxy-3-[(E)-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyran-4-ylidene]methyl]-7-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyrylium-4-yl]bicyclo[4.1.0]hept-2-en-2-olate?
4-hydroxy-3-[(E)-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyran-4-ylidene]methyl]-7-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyrylium-4-yl]bicyclo[4.1.0]hept-2-en-2-olate has a molecular weight of 704.95 g/mol, XLogP of 9.47, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(E)-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyran-4-ylidene]methyl]-7-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyrylium-4-yl]bicyclo[4.1.0]hept-2-en-2-olate is sourced from PubChem (CID 163601724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).