[5-hydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]-4-oxo-2-phenylchromen-7-yl] methanesulfonate

C23H22O6S — CID 25116116

IUPAC[5-hydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]-4-oxo-2-phenylchromen-7-yl] methanesulfonate
SMILESCC(C)=C/C=C/Cc1c(-c2ccccc2)oc2cc(OS(C)(=O)=O)cc(O)c2c1=O
InChIInChI=1S/C23H22O6S/c1-15(2)9-7-8-12-18-22(25)21-19(24)13-17(29-30(3,26)27)14-20(21)28-23(18)16-10-5-4-6-11-16/h4-11,13-14,24H,12H2,1-3H3/b8-7+
InChIKeyRKLGPSVRCHTCPJ-BQYQJAHWSA-N
MW426.49 g/mol
LogP4.57
Rot. Bonds6

About [5-hydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]-4-oxo-2-phenylchromen-7-yl] methanesulfonate

[5-hydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]-4-oxo-2-phenylchromen-7-yl] methanesulfonate (PubChem CID 25116116) has the molecular formula C23H22O6S and a molecular weight of 426.49 g/mol. Its IUPAC name is [5-hydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]-4-oxo-2-phenylchromen-7-yl] methanesulfonate.

Molecular Properties

Compound Name[5-hydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]-4-oxo-2-phenylchromen-7-yl] methanesulfonate
PubChem CID25116116
Molecular FormulaC23H22O6S
Molecular Weight426.49 g/mol
Exact Mass426.11
IUPAC Name[5-hydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]-4-oxo-2-phenylchromen-7-yl] methanesulfonate
SMILESCC(C)=C/C=C/Cc1c(-c2ccccc2)oc2cc(OS(C)(=O)=O)cc(O)c2c1=O
InChIInChI=1S/C23H22O6S/c1-15(2)9-7-8-12-18-22(25)21-19(24)13-17(29-30(3,26)27)14-20(21)28-23(18)16-10-5-4-6-11-16/h4-11,13-14,24H,12H2,1-3H3/b8-7+
InChIKeyRKLGPSVRCHTCPJ-BQYQJAHWSA-N
XLogP4.57
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5,7-dihydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]-2-phenylchromen-4-one
CID 25116115
2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]chromen-4-one
CID 25116816
[2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] methanesulfonate
CID 11607081
5-hydroxy-3,7-dimethoxy-2-phenylchromen-4-one
CID 139068259
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
CID 91374192
5-hydroxy-2-(4-hydroxyphenyl)-3-methyl-7-phenylmethoxychromen-4-one
CID 91601169
3,5-dihydroxy-7-phenylmethoxy-2-(4-phenylmethoxyphenyl)chromen-4-one
CID 12775837
3,5,7-trihydroxy-2-phenylchromen-4-one
CID 162642124
5-hydroxy-7-(2-methylbut-3-yn-2-yloxy)-2-phenyl-3-phenylmethoxychromen-4-one
CID 135026810
3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one
CID 102132811
7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-5-hydroxy-2,3-diphenylchromen-4-one
CID 10370669
5-hydroxy-3-methoxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 74977993

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]-4-oxo-2-phenylchromen-7-yl] methanesulfonate?
The IUPAC name of [5-hydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]-4-oxo-2-phenylchromen-7-yl] methanesulfonate (CID 25116116) is [5-hydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]-4-oxo-2-phenylchromen-7-yl] methanesulfonate.
What is the SMILES notation for [5-hydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]-4-oxo-2-phenylchromen-7-yl] methanesulfonate?
The canonical SMILES for [5-hydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]-4-oxo-2-phenylchromen-7-yl] methanesulfonate is CC(C)=C/C=C/Cc1c(-c2ccccc2)oc2cc(OS(C)(=O)=O)cc(O)c2c1=O.
What is the InChIKey of [5-hydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]-4-oxo-2-phenylchromen-7-yl] methanesulfonate?
The InChIKey is RKLGPSVRCHTCPJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H22O6S/c1-15(2)9-7-8-12-18-22(25)21-19(24)13-17(29-30(3,26)27)14-20(21)28-23(18)16-10-5-4-6-11-16/h4-11,13-14,24H,12H2,1-3H3/b8-7+.
What are the key properties of [5-hydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]-4-oxo-2-phenylchromen-7-yl] methanesulfonate?
[5-hydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]-4-oxo-2-phenylchromen-7-yl] methanesulfonate has a molecular weight of 426.49 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]-4-oxo-2-phenylchromen-7-yl] methanesulfonate is sourced from PubChem (CID 25116116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).