[4-[(3S)-8,8-dimethyl-4-oxo-2,3-dihydropyrano[2,3-f]chromen-3-yl]-3-methylsulfonyloxyphenyl] methanesulfonate

C22H22O9S2 — CID 11691731

IUPAC[4-[(3S)-8,8-dimethyl-4-oxo-2,3-dihydropyrano[2,3-f]chromen-3-yl]-3-methylsulfonyloxyphenyl] methanesulfonate
SMILESCC1(C)C=Cc2c(ccc3c2OC[C@H](c2ccc(OS(C)(=O)=O)cc2OS(C)(=O)=O)C3=O)O1
InChIInChI=1S/C22H22O9S2/c1-22(2)10-9-15-18(29-22)8-7-16-20(23)17(12-28-21(15)16)14-6-5-13(30-32(3,24)25)11-19(14)31-33(4,26)27/h5-11,17H,12H2,1-4H3/t17-/m1/s1
InChIKeySYMBIBRZZIKELI-QGZVFWFLSA-N
MW494.54 g/mol
LogP2.91
Rot. Bonds5

About [4-[(3S)-8,8-dimethyl-4-oxo-2,3-dihydropyrano[2,3-f]chromen-3-yl]-3-methylsulfonyloxyphenyl] methanesulfonate

[4-[(3S)-8,8-dimethyl-4-oxo-2,3-dihydropyrano[2,3-f]chromen-3-yl]-3-methylsulfonyloxyphenyl] methanesulfonate (PubChem CID 11691731) has the molecular formula C22H22O9S2 and a molecular weight of 494.54 g/mol. Its IUPAC name is [4-[(3S)-8,8-dimethyl-4-oxo-2,3-dihydropyrano[2,3-f]chromen-3-yl]-3-methylsulfonyloxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[(3S)-8,8-dimethyl-4-oxo-2,3-dihydropyrano[2,3-f]chromen-3-yl]-3-methylsulfonyloxyphenyl] methanesulfonate
PubChem CID11691731
Molecular FormulaC22H22O9S2
Molecular Weight494.54 g/mol
Exact Mass494.07
IUPAC Name[4-[(3S)-8,8-dimethyl-4-oxo-2,3-dihydropyrano[2,3-f]chromen-3-yl]-3-methylsulfonyloxyphenyl] methanesulfonate
SMILESCC1(C)C=Cc2c(ccc3c2OC[C@H](c2ccc(OS(C)(=O)=O)cc2OS(C)(=O)=O)C3=O)O1
InChIInChI=1S/C22H22O9S2/c1-22(2)10-9-15-18(29-22)8-7-16-20(23)17(12-28-21(15)16)14-6-5-13(30-32(3,24)25)11-19(14)31-33(4,26)27/h5-11,17H,12H2,1-4H3/t17-/m1/s1
InChIKeySYMBIBRZZIKELI-QGZVFWFLSA-N
XLogP2.91
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-8,8-dimethyl-4-oxo-2,3-dihydropyrano[2,3-f]chromen-3-yl]-3-methylsulfonyloxyphenyl] methanesulfonate?
The IUPAC name of [4-[(3S)-8,8-dimethyl-4-oxo-2,3-dihydropyrano[2,3-f]chromen-3-yl]-3-methylsulfonyloxyphenyl] methanesulfonate (CID 11691731) is [4-[(3S)-8,8-dimethyl-4-oxo-2,3-dihydropyrano[2,3-f]chromen-3-yl]-3-methylsulfonyloxyphenyl] methanesulfonate.
What is the SMILES notation for [4-[(3S)-8,8-dimethyl-4-oxo-2,3-dihydropyrano[2,3-f]chromen-3-yl]-3-methylsulfonyloxyphenyl] methanesulfonate?
The canonical SMILES for [4-[(3S)-8,8-dimethyl-4-oxo-2,3-dihydropyrano[2,3-f]chromen-3-yl]-3-methylsulfonyloxyphenyl] methanesulfonate is CC1(C)C=Cc2c(ccc3c2OC[C@H](c2ccc(OS(C)(=O)=O)cc2OS(C)(=O)=O)C3=O)O1.
What is the InChIKey of [4-[(3S)-8,8-dimethyl-4-oxo-2,3-dihydropyrano[2,3-f]chromen-3-yl]-3-methylsulfonyloxyphenyl] methanesulfonate?
The InChIKey is SYMBIBRZZIKELI-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22O9S2/c1-22(2)10-9-15-18(29-22)8-7-16-20(23)17(12-28-21(15)16)14-6-5-13(30-32(3,24)25)11-19(14)31-33(4,26)27/h5-11,17H,12H2,1-4H3/t17-/m1/s1.
What are the key properties of [4-[(3S)-8,8-dimethyl-4-oxo-2,3-dihydropyrano[2,3-f]chromen-3-yl]-3-methylsulfonyloxyphenyl] methanesulfonate?
[4-[(3S)-8,8-dimethyl-4-oxo-2,3-dihydropyrano[2,3-f]chromen-3-yl]-3-methylsulfonyloxyphenyl] methanesulfonate has a molecular weight of 494.54 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-8,8-dimethyl-4-oxo-2,3-dihydropyrano[2,3-f]chromen-3-yl]-3-methylsulfonyloxyphenyl] methanesulfonate is sourced from PubChem (CID 11691731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).