[(2R,3R,4S)-2,4-dimethoxy-3-phenyl-3,4-dihydro-2H-chromen-7-yl] 4-methylbenzenesulfonate

C24H24O6S — CID 102315220

IUPAC[(2R,3R,4S)-2,4-dimethoxy-3-phenyl-3,4-dihydro-2H-chromen-7-yl] 4-methylbenzenesulfonate
SMILESCO[C@@H]1Oc2cc(OS(=O)(=O)c3ccc(C)cc3)ccc2[C@@H](OC)[C@H]1c1ccccc1
InChIInChI=1S/C24H24O6S/c1-16-9-12-19(13-10-16)31(25,26)30-18-11-14-20-21(15-18)29-24(28-3)22(23(20)27-2)17-7-5-4-6-8-17/h4-15,22-24H,1-3H3/t22-,23-,24-/m1/s1
InChIKeyYWAMIFHBCODTQK-WXFUMESZSA-N
MW440.52 g/mol
LogP4.60
Rot. Bonds6

About [(2R,3R,4S)-2,4-dimethoxy-3-phenyl-3,4-dihydro-2H-chromen-7-yl] 4-methylbenzenesulfonate

[(2R,3R,4S)-2,4-dimethoxy-3-phenyl-3,4-dihydro-2H-chromen-7-yl] 4-methylbenzenesulfonate (PubChem CID 102315220) has the molecular formula C24H24O6S and a molecular weight of 440.52 g/mol. Its IUPAC name is [(2R,3R,4S)-2,4-dimethoxy-3-phenyl-3,4-dihydro-2H-chromen-7-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R,4S)-2,4-dimethoxy-3-phenyl-3,4-dihydro-2H-chromen-7-yl] 4-methylbenzenesulfonate
PubChem CID102315220
Molecular FormulaC24H24O6S
Molecular Weight440.52 g/mol
Exact Mass440.13
IUPAC Name[(2R,3R,4S)-2,4-dimethoxy-3-phenyl-3,4-dihydro-2H-chromen-7-yl] 4-methylbenzenesulfonate
SMILESCO[C@@H]1Oc2cc(OS(=O)(=O)c3ccc(C)cc3)ccc2[C@@H](OC)[C@H]1c1ccccc1
InChIInChI=1S/C24H24O6S/c1-16-9-12-19(13-10-16)31(25,26)30-18-11-14-20-21(15-18)29-24(28-3)22(23(20)27-2)17-7-5-4-6-8-17/h4-15,22-24H,1-3H3/t22-,23-,24-/m1/s1
InChIKeyYWAMIFHBCODTQK-WXFUMESZSA-N
XLogP4.60
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S)-2,4-dimethoxy-3-phenyl-3,4-dihydro-2H-chromen-7-yl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-2,4-dimethoxy-3-phenyl-3,4-dihydro-2H-chromen-7-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R,4S)-2,4-dimethoxy-3-phenyl-3,4-dihydro-2H-chromen-7-yl] 4-methylbenzenesulfonate (CID 102315220) is [(2R,3R,4S)-2,4-dimethoxy-3-phenyl-3,4-dihydro-2H-chromen-7-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R,4S)-2,4-dimethoxy-3-phenyl-3,4-dihydro-2H-chromen-7-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R,4S)-2,4-dimethoxy-3-phenyl-3,4-dihydro-2H-chromen-7-yl] 4-methylbenzenesulfonate is CO[C@@H]1Oc2cc(OS(=O)(=O)c3ccc(C)cc3)ccc2[C@@H](OC)[C@H]1c1ccccc1.
What is the InChIKey of [(2R,3R,4S)-2,4-dimethoxy-3-phenyl-3,4-dihydro-2H-chromen-7-yl] 4-methylbenzenesulfonate?
The InChIKey is YWAMIFHBCODTQK-WXFUMESZSA-N. The full InChI is InChI=1S/C24H24O6S/c1-16-9-12-19(13-10-16)31(25,26)30-18-11-14-20-21(15-18)29-24(28-3)22(23(20)27-2)17-7-5-4-6-8-17/h4-15,22-24H,1-3H3/t22-,23-,24-/m1/s1.
What are the key properties of [(2R,3R,4S)-2,4-dimethoxy-3-phenyl-3,4-dihydro-2H-chromen-7-yl] 4-methylbenzenesulfonate?
[(2R,3R,4S)-2,4-dimethoxy-3-phenyl-3,4-dihydro-2H-chromen-7-yl] 4-methylbenzenesulfonate has a molecular weight of 440.52 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-2,4-dimethoxy-3-phenyl-3,4-dihydro-2H-chromen-7-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102315220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).