4-(8,8-dimethyl-2H-pyrano[2,3-f]chromen-3-yl)-6-phenoxybenzene-1,3-diol

C26H22O5 — CID 139568695

IUPAC4-(8,8-dimethyl-2H-pyrano[2,3-f]chromen-3-yl)-6-phenoxybenzene-1,3-diol
SMILESCC1(C)C=Cc2c(ccc3c2OCC(c2cc(Oc4ccccc4)c(O)cc2O)=C3)O1
InChIInChI=1S/C26H22O5/c1-26(2)11-10-19-23(31-26)9-8-16-12-17(15-29-25(16)19)20-13-24(22(28)14-21(20)27)30-18-6-4-3-5-7-18/h3-14,27-28H,15H2,1-2H3
InChIKeyYKIUNECWMSOUEY-UHFFFAOYSA-N
MW414.46 g/mol
LogP6.01
Rot. Bonds3

About 4-(8,8-dimethyl-2H-pyrano[2,3-f]chromen-3-yl)-6-phenoxybenzene-1,3-diol

4-(8,8-dimethyl-2H-pyrano[2,3-f]chromen-3-yl)-6-phenoxybenzene-1,3-diol (PubChem CID 139568695) has the molecular formula C26H22O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is 4-(8,8-dimethyl-2H-pyrano[2,3-f]chromen-3-yl)-6-phenoxybenzene-1,3-diol.

Molecular Properties

Compound Name4-(8,8-dimethyl-2H-pyrano[2,3-f]chromen-3-yl)-6-phenoxybenzene-1,3-diol
PubChem CID139568695
Molecular FormulaC26H22O5
Molecular Weight414.46 g/mol
Exact Mass414.15
IUPAC Name4-(8,8-dimethyl-2H-pyrano[2,3-f]chromen-3-yl)-6-phenoxybenzene-1,3-diol
SMILESCC1(C)C=Cc2c(ccc3c2OCC(c2cc(Oc4ccccc4)c(O)cc2O)=C3)O1
InChIInChI=1S/C26H22O5/c1-26(2)11-10-19-23(31-26)9-8-16-12-17(15-29-25(16)19)20-13-24(22(28)14-21(20)27)30-18-6-4-3-5-7-18/h3-14,27-28H,15H2,1-2H3
InChIKeyYKIUNECWMSOUEY-UHFFFAOYSA-N
XLogP6.01
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(8,8-dimethyl-2H-pyrano[2,3-f]chromen-3-yl)-6-phenoxybenzene-1,3-diol?
The IUPAC name of 4-(8,8-dimethyl-2H-pyrano[2,3-f]chromen-3-yl)-6-phenoxybenzene-1,3-diol (CID 139568695) is 4-(8,8-dimethyl-2H-pyrano[2,3-f]chromen-3-yl)-6-phenoxybenzene-1,3-diol.
What is the SMILES notation for 4-(8,8-dimethyl-2H-pyrano[2,3-f]chromen-3-yl)-6-phenoxybenzene-1,3-diol?
The canonical SMILES for 4-(8,8-dimethyl-2H-pyrano[2,3-f]chromen-3-yl)-6-phenoxybenzene-1,3-diol is CC1(C)C=Cc2c(ccc3c2OCC(c2cc(Oc4ccccc4)c(O)cc2O)=C3)O1.
What is the InChIKey of 4-(8,8-dimethyl-2H-pyrano[2,3-f]chromen-3-yl)-6-phenoxybenzene-1,3-diol?
The InChIKey is YKIUNECWMSOUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O5/c1-26(2)11-10-19-23(31-26)9-8-16-12-17(15-29-25(16)19)20-13-24(22(28)14-21(20)27)30-18-6-4-3-5-7-18/h3-14,27-28H,15H2,1-2H3.
What are the key properties of 4-(8,8-dimethyl-2H-pyrano[2,3-f]chromen-3-yl)-6-phenoxybenzene-1,3-diol?
4-(8,8-dimethyl-2H-pyrano[2,3-f]chromen-3-yl)-6-phenoxybenzene-1,3-diol has a molecular weight of 414.46 g/mol, XLogP of 6.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8,8-dimethyl-2H-pyrano[2,3-f]chromen-3-yl)-6-phenoxybenzene-1,3-diol is sourced from PubChem (CID 139568695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).