(1E,3Z,5E)-6-iodo-4-(5,8,8-trimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)hexa-1,3,5-triene-1,5-diol

C21H23IO4 — CID 139568719

IUPAC(1E,3Z,5E)-6-iodo-4-(5,8,8-trimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)hexa-1,3,5-triene-1,5-diol
SMILESCc1cc2c(c3c1C=C(C(=C/C=C/O)/C(O)=C\I)CO3)CCC(C)(C)O2
InChIInChI=1S/C21H23IO4/c1-13-9-19-16(6-7-21(2,3)26-19)20-17(13)10-14(12-25-20)15(5-4-8-23)18(24)11-22/h4-5,8-11,23-24H,6-7,12H2,1-3H3/b8-4+,15-5-,18-11+
InChIKeyBGERTRJEMJHDLF-LPAZPPKSSA-N
MW466.32 g/mol
LogP5.71
Rot. Bonds3

About (1E,3Z,5E)-6-iodo-4-(5,8,8-trimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)hexa-1,3,5-triene-1,5-diol

(1E,3Z,5E)-6-iodo-4-(5,8,8-trimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)hexa-1,3,5-triene-1,5-diol (PubChem CID 139568719) has the molecular formula C21H23IO4 and a molecular weight of 466.32 g/mol. Its IUPAC name is (1E,3Z,5E)-6-iodo-4-(5,8,8-trimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)hexa-1,3,5-triene-1,5-diol.

Molecular Properties

Compound Name(1E,3Z,5E)-6-iodo-4-(5,8,8-trimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)hexa-1,3,5-triene-1,5-diol
PubChem CID139568719
Molecular FormulaC21H23IO4
Molecular Weight466.32 g/mol
Exact Mass466.06
IUPAC Name(1E,3Z,5E)-6-iodo-4-(5,8,8-trimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)hexa-1,3,5-triene-1,5-diol
SMILESCc1cc2c(c3c1C=C(C(=C/C=C/O)/C(O)=C\I)CO3)CCC(C)(C)O2
InChIInChI=1S/C21H23IO4/c1-13-9-19-16(6-7-21(2,3)26-19)20-17(13)10-14(12-25-20)15(5-4-8-23)18(24)11-22/h4-5,8-11,23-24H,6-7,12H2,1-3H3/b8-4+,15-5-,18-11+
InChIKeyBGERTRJEMJHDLF-LPAZPPKSSA-N
XLogP5.71
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.32
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1E,3Z,5E)-6-iodo-4-(5,8,8-trimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)hexa-1,3,5-triene-1,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1E,3Z,5E)-6-iodo-4-(5,8,8-trimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)hexa-1,3,5-triene-1,5-diol?
The IUPAC name of (1E,3Z,5E)-6-iodo-4-(5,8,8-trimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)hexa-1,3,5-triene-1,5-diol (CID 139568719) is (1E,3Z,5E)-6-iodo-4-(5,8,8-trimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)hexa-1,3,5-triene-1,5-diol.
What is the SMILES notation for (1E,3Z,5E)-6-iodo-4-(5,8,8-trimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)hexa-1,3,5-triene-1,5-diol?
The canonical SMILES for (1E,3Z,5E)-6-iodo-4-(5,8,8-trimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)hexa-1,3,5-triene-1,5-diol is Cc1cc2c(c3c1C=C(C(=C/C=C/O)/C(O)=C\I)CO3)CCC(C)(C)O2.
What is the InChIKey of (1E,3Z,5E)-6-iodo-4-(5,8,8-trimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)hexa-1,3,5-triene-1,5-diol?
The InChIKey is BGERTRJEMJHDLF-LPAZPPKSSA-N. The full InChI is InChI=1S/C21H23IO4/c1-13-9-19-16(6-7-21(2,3)26-19)20-17(13)10-14(12-25-20)15(5-4-8-23)18(24)11-22/h4-5,8-11,23-24H,6-7,12H2,1-3H3/b8-4+,15-5-,18-11+.
What are the key properties of (1E,3Z,5E)-6-iodo-4-(5,8,8-trimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)hexa-1,3,5-triene-1,5-diol?
(1E,3Z,5E)-6-iodo-4-(5,8,8-trimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)hexa-1,3,5-triene-1,5-diol has a molecular weight of 466.32 g/mol, XLogP of 5.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,5E)-6-iodo-4-(5,8,8-trimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-3-yl)hexa-1,3,5-triene-1,5-diol is sourced from PubChem (CID 139568719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).