[(1R)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl] 2-oxochromene-6-sulfonate

C20H16O6S — CID 32955623

IUPAC[(1R)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl] 2-oxochromene-6-sulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccc3oc(=O)ccc3c2)c2c1[C@H](C)CC2=O
InChIInChI=1S/C20H16O6S/c1-11-3-6-17(20-15(21)9-12(2)19(11)20)26-27(23,24)14-5-7-16-13(10-14)4-8-18(22)25-16/h3-8,10,12H,9H2,1-2H3/t12-/m1/s1
InChIKeyJTDQIPXPZFHHSU-GFCCVEGCSA-N
MW384.41 g/mol
LogP3.56
Rot. Bonds3

About [(1R)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl] 2-oxochromene-6-sulfonate

[(1R)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl] 2-oxochromene-6-sulfonate (PubChem CID 32955623) has the molecular formula C20H16O6S and a molecular weight of 384.41 g/mol. Its IUPAC name is [(1R)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl] 2-oxochromene-6-sulfonate.

Molecular Properties

Compound Name[(1R)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl] 2-oxochromene-6-sulfonate
PubChem CID32955623
Molecular FormulaC20H16O6S
Molecular Weight384.41 g/mol
Exact Mass384.07
IUPAC Name[(1R)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl] 2-oxochromene-6-sulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccc3oc(=O)ccc3c2)c2c1[C@H](C)CC2=O
InChIInChI=1S/C20H16O6S/c1-11-3-6-17(20-15(21)9-12(2)19(11)20)26-27(23,24)14-5-7-16-13(10-14)4-8-18(22)25-16/h3-8,10,12H,9H2,1-2H3/t12-/m1/s1
InChIKeyJTDQIPXPZFHHSU-GFCCVEGCSA-N
XLogP3.56
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl] 2-oxochromene-6-sulfonate?
The IUPAC name of [(1R)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl] 2-oxochromene-6-sulfonate (CID 32955623) is [(1R)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl] 2-oxochromene-6-sulfonate.
What is the SMILES notation for [(1R)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl] 2-oxochromene-6-sulfonate?
The canonical SMILES for [(1R)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl] 2-oxochromene-6-sulfonate is Cc1ccc(OS(=O)(=O)c2ccc3oc(=O)ccc3c2)c2c1[C@H](C)CC2=O.
What is the InChIKey of [(1R)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl] 2-oxochromene-6-sulfonate?
The InChIKey is JTDQIPXPZFHHSU-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H16O6S/c1-11-3-6-17(20-15(21)9-12(2)19(11)20)26-27(23,24)14-5-7-16-13(10-14)4-8-18(22)25-16/h3-8,10,12H,9H2,1-2H3/t12-/m1/s1.
What are the key properties of [(1R)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl] 2-oxochromene-6-sulfonate?
[(1R)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl] 2-oxochromene-6-sulfonate has a molecular weight of 384.41 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl] 2-oxochromene-6-sulfonate is sourced from PubChem (CID 32955623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).