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

C46H57O6+ — CID 163601725

IUPAC3-[(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
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/p+1/b31-19+
InChIKeyGYFOSIHXMIZQPV-ZCTHSVRISA-O
MW705.96 g/mol
LogP10.66
Rot. Bonds14

About 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

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 (PubChem CID 163601725) has the molecular formula C46H57O6+ and a molecular weight of 705.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID163601725
Molecular FormulaC46H57O6+
Molecular Weight705.96 g/mol
Exact Mass705.41
IUPAC Name3-[(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
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/p+1/b31-19+
InChIKeyGYFOSIHXMIZQPV-ZCTHSVRISA-O
XLogP10.66
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.96
LogP ≤ 510.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(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
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
4-[4-(2,6-diphenylpyran-4-ylidene)but-2-en-2-yl]-2,6-diphenylpyrylium perchlorate
CID 74042276
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
2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxymethyl)propanoic acid
CID 22557178
trans-(2S,3S)-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2,3-diphenylcyclopropane-1-carboxamide
CID 11235965
4-(2-methylpropoxymethyl)phenol
CID 11159667
1-[(2R)-1-(2-methylpropoxy)-3-(4-phenylphenyl)propan-2-yl]pyrrolidine-2,5-dione
CID 144581499

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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 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?
The InChIKey is GYFOSIHXMIZQPV-ZCTHSVRISA-O. 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/p+1/b31-19+.
What are the key properties of 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?
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 has a molecular weight of 705.96 g/mol, XLogP of 10.66, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163601725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).