8-[(E)-3,7-dimethyloct-2-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one

C26H32O4 — CID 163909186

IUPAC8-[(E)-3,7-dimethyloct-2-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
SMILESCOc1ccc2c(c1C/C=C(\C)CCCC(C)C)OC(c1ccc(O)cc1)CC2=O
InChIInChI=1S/C26H32O4/c1-17(2)6-5-7-18(3)8-13-22-24(29-4)15-14-21-23(28)16-25(30-26(21)22)19-9-11-20(27)12-10-19/h8-12,14-15,17,25,27H,5-7,13,16H2,1-4H3/b18-8+
InChIKeyQQPONJJSQFLEDA-QGMBQPNBSA-N
MW408.54 g/mol
LogP6.42
Rot. Bonds8

About 8-[(E)-3,7-dimethyloct-2-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one

8-[(E)-3,7-dimethyloct-2-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one (PubChem CID 163909186) has the molecular formula C26H32O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is 8-[(E)-3,7-dimethyloct-2-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name8-[(E)-3,7-dimethyloct-2-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
PubChem CID163909186
Molecular FormulaC26H32O4
Molecular Weight408.54 g/mol
Exact Mass408.23
IUPAC Name8-[(E)-3,7-dimethyloct-2-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
SMILESCOc1ccc2c(c1C/C=C(\C)CCCC(C)C)OC(c1ccc(O)cc1)CC2=O
InChIInChI=1S/C26H32O4/c1-17(2)6-5-7-18(3)8-13-22-24(29-4)15-14-21-23(28)16-25(30-26(21)22)19-9-11-20(27)12-10-19/h8-12,14-15,17,25,27H,5-7,13,16H2,1-4H3/b18-8+
InChIKeyQQPONJJSQFLEDA-QGMBQPNBSA-N
XLogP6.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-3,7-dimethyloct-2-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one?
The IUPAC name of 8-[(E)-3,7-dimethyloct-2-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one (CID 163909186) is 8-[(E)-3,7-dimethyloct-2-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for 8-[(E)-3,7-dimethyloct-2-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one?
The canonical SMILES for 8-[(E)-3,7-dimethyloct-2-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one is COc1ccc2c(c1C/C=C(\C)CCCC(C)C)OC(c1ccc(O)cc1)CC2=O.
What is the InChIKey of 8-[(E)-3,7-dimethyloct-2-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one?
The InChIKey is QQPONJJSQFLEDA-QGMBQPNBSA-N. The full InChI is InChI=1S/C26H32O4/c1-17(2)6-5-7-18(3)8-13-22-24(29-4)15-14-21-23(28)16-25(30-26(21)22)19-9-11-20(27)12-10-19/h8-12,14-15,17,25,27H,5-7,13,16H2,1-4H3/b18-8+.
What are the key properties of 8-[(E)-3,7-dimethyloct-2-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one?
8-[(E)-3,7-dimethyloct-2-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one has a molecular weight of 408.54 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-3,7-dimethyloct-2-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163909186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).