[(2R,4aR,7S,8R,8aS)-4a-ethenyl-7-hydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate

C22H24O7S — CID 58210469

IUPAC[(2R,4aR,7S,8R,8aS)-4a-ethenyl-7-hydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
SMILESC=C[C@@]12CO[C@@H](c3ccccc3)O[C@H]1[C@H](OS(=O)(=O)c1ccc(C)cc1)[C@@H](O)CO2
InChIInChI=1S/C22H24O7S/c1-3-22-14-26-21(16-7-5-4-6-8-16)28-20(22)19(18(23)13-27-22)29-30(24,25)17-11-9-15(2)10-12-17/h3-12,18-21,23H,1,13-14H2,2H3/t18-,19+,20-,21+,22+/m0/s1
InChIKeyLNNCDHPWUWXKFV-MLBCHFTJSA-N
MW432.49 g/mol
LogP2.50
Rot. Bonds5

About [(2R,4aR,7S,8R,8aS)-4a-ethenyl-7-hydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate

[(2R,4aR,7S,8R,8aS)-4a-ethenyl-7-hydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate (PubChem CID 58210469) has the molecular formula C22H24O7S and a molecular weight of 432.49 g/mol. Its IUPAC name is [(2R,4aR,7S,8R,8aS)-4a-ethenyl-7-hydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,4aR,7S,8R,8aS)-4a-ethenyl-7-hydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
PubChem CID58210469
Molecular FormulaC22H24O7S
Molecular Weight432.49 g/mol
Exact Mass432.12
IUPAC Name[(2R,4aR,7S,8R,8aS)-4a-ethenyl-7-hydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
SMILESC=C[C@@]12CO[C@@H](c3ccccc3)O[C@H]1[C@H](OS(=O)(=O)c1ccc(C)cc1)[C@@H](O)CO2
InChIInChI=1S/C22H24O7S/c1-3-22-14-26-21(16-7-5-4-6-8-16)28-20(22)19(18(23)13-27-22)29-30(24,25)17-11-9-15(2)10-12-17/h3-12,18-21,23H,1,13-14H2,2H3/t18-,19+,20-,21+,22+/m0/s1
InChIKeyLNNCDHPWUWXKFV-MLBCHFTJSA-N
XLogP2.50
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,4aR,7S,8R,8aS)-4a-ethenyl-7-hydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-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,4aR,7S,8R,8aS)-4a-ethenyl-7-hydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,4aR,7S,8R,8aS)-4a-ethenyl-7-hydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate (CID 58210469) is [(2R,4aR,7S,8R,8aS)-4a-ethenyl-7-hydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,4aR,7S,8R,8aS)-4a-ethenyl-7-hydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,4aR,7S,8R,8aS)-4a-ethenyl-7-hydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate is C=C[C@@]12CO[C@@H](c3ccccc3)O[C@H]1[C@H](OS(=O)(=O)c1ccc(C)cc1)[C@@H](O)CO2.
What is the InChIKey of [(2R,4aR,7S,8R,8aS)-4a-ethenyl-7-hydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate?
The InChIKey is LNNCDHPWUWXKFV-MLBCHFTJSA-N. The full InChI is InChI=1S/C22H24O7S/c1-3-22-14-26-21(16-7-5-4-6-8-16)28-20(22)19(18(23)13-27-22)29-30(24,25)17-11-9-15(2)10-12-17/h3-12,18-21,23H,1,13-14H2,2H3/t18-,19+,20-,21+,22+/m0/s1.
What are the key properties of [(2R,4aR,7S,8R,8aS)-4a-ethenyl-7-hydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate?
[(2R,4aR,7S,8R,8aS)-4a-ethenyl-7-hydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate has a molecular weight of 432.49 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,7S,8R,8aS)-4a-ethenyl-7-hydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 58210469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).