[3-(5-methoxy-2,2-dimethylchromen-6-yl)-2H-chromen-7-yl] methanesulfonate

C22H22O6S — CID 142227179

IUPAC[3-(5-methoxy-2,2-dimethylchromen-6-yl)-2H-chromen-7-yl] methanesulfonate
SMILESCOc1c(C2=Cc3ccc(OS(C)(=O)=O)cc3OC2)ccc2c1C=CC(C)(C)O2
InChIInChI=1S/C22H22O6S/c1-22(2)10-9-18-19(27-22)8-7-17(21(18)25-3)15-11-14-5-6-16(28-29(4,23)24)12-20(14)26-13-15/h5-12H,13H2,1-4H3
InChIKeyNTAUYDDYWSNRDI-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.15
Rot. Bonds4

About [3-(5-methoxy-2,2-dimethylchromen-6-yl)-2H-chromen-7-yl] methanesulfonate

[3-(5-methoxy-2,2-dimethylchromen-6-yl)-2H-chromen-7-yl] methanesulfonate (PubChem CID 142227179) has the molecular formula C22H22O6S and a molecular weight of 414.48 g/mol. Its IUPAC name is [3-(5-methoxy-2,2-dimethylchromen-6-yl)-2H-chromen-7-yl] methanesulfonate.

Molecular Properties

Compound Name[3-(5-methoxy-2,2-dimethylchromen-6-yl)-2H-chromen-7-yl] methanesulfonate
PubChem CID142227179
Molecular FormulaC22H22O6S
Molecular Weight414.48 g/mol
Exact Mass414.11
IUPAC Name[3-(5-methoxy-2,2-dimethylchromen-6-yl)-2H-chromen-7-yl] methanesulfonate
SMILESCOc1c(C2=Cc3ccc(OS(C)(=O)=O)cc3OC2)ccc2c1C=CC(C)(C)O2
InChIInChI=1S/C22H22O6S/c1-22(2)10-9-18-19(27-22)8-7-17(21(18)25-3)15-11-14-5-6-16(28-29(4,23)24)12-20(14)26-13-15/h5-12H,13H2,1-4H3
InChIKeyNTAUYDDYWSNRDI-UHFFFAOYSA-N
XLogP4.15
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3S)-8,8-dimethyl-4-oxo-2,3-dihydropyrano[2,3-f]chromen-3-yl]-3-methylsulfonyloxyphenyl] methanesulfonate
CID 11691731
(3-formyl-2H-chromen-7-yl) methanesulfonate
CID 58439077
4-(5-methoxy-8,8-dimethyl-2H-pyrano[2,3-h]chromen-3-yl)benzene-1,3-diol
CID 139568713
3-(2-benzyl-4-ethoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene
CID 161405834
1-(5-methoxy-2,2-dimethylchromen-6-yl)ethanone
CID 10879004
4-(8,8-dimethyl-2H-pyrano[2,3-f]chromen-3-yl)-2-methylbenzene-1,3-diol
CID 139568700
4-(8,8-dimethyl-2H-pyrano[2,3-f]chromen-3-yl)-6-phenoxybenzene-1,3-diol
CID 139568695
(3S)-3-(3-methoxy-4-methylphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one
CID 118199562
3-(4-butoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene
CID 163486795
7-methoxy-3-(4-methoxyphenyl)-2H-chromene
CID 58678829
(5-methoxy-2,2-dimethylchromen-6-yl)-(6-methoxy-7-methyl-2H-chromen-4-yl)methanone
CID 118199572
4-(8,8-dimethyl-2H-pyrano[2,3-f]chromen-3-yl)-3-phenylmethoxyphenol
CID 134419112

Frequently Asked Questions

What is the IUPAC name of [3-(5-methoxy-2,2-dimethylchromen-6-yl)-2H-chromen-7-yl] methanesulfonate?
The IUPAC name of [3-(5-methoxy-2,2-dimethylchromen-6-yl)-2H-chromen-7-yl] methanesulfonate (CID 142227179) is [3-(5-methoxy-2,2-dimethylchromen-6-yl)-2H-chromen-7-yl] methanesulfonate.
What is the SMILES notation for [3-(5-methoxy-2,2-dimethylchromen-6-yl)-2H-chromen-7-yl] methanesulfonate?
The canonical SMILES for [3-(5-methoxy-2,2-dimethylchromen-6-yl)-2H-chromen-7-yl] methanesulfonate is COc1c(C2=Cc3ccc(OS(C)(=O)=O)cc3OC2)ccc2c1C=CC(C)(C)O2.
What is the InChIKey of [3-(5-methoxy-2,2-dimethylchromen-6-yl)-2H-chromen-7-yl] methanesulfonate?
The InChIKey is NTAUYDDYWSNRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6S/c1-22(2)10-9-18-19(27-22)8-7-17(21(18)25-3)15-11-14-5-6-16(28-29(4,23)24)12-20(14)26-13-15/h5-12H,13H2,1-4H3.
What are the key properties of [3-(5-methoxy-2,2-dimethylchromen-6-yl)-2H-chromen-7-yl] methanesulfonate?
[3-(5-methoxy-2,2-dimethylchromen-6-yl)-2H-chromen-7-yl] methanesulfonate has a molecular weight of 414.48 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-methoxy-2,2-dimethylchromen-6-yl)-2H-chromen-7-yl] methanesulfonate is sourced from PubChem (CID 142227179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).