methyl (4aS,10bR)-2-(methylsulfonyloxymethyl)-10b-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]chromene-4a-carboxylate

C23H26O6S — CID 11774753

IUPACmethyl (4aS,10bR)-2-(methylsulfonyloxymethyl)-10b-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]chromene-4a-carboxylate
SMILESCOC(=O)[C@]12CCc3ccccc3[C@@]1(c1ccccc1)OC(COS(C)(=O)=O)CC2
InChIInChI=1S/C23H26O6S/c1-27-21(24)22-14-12-17-8-6-7-11-20(17)23(22,18-9-4-3-5-10-18)29-19(13-15-22)16-28-30(2,25)26/h3-11,19H,12-16H2,1-2H3/t19?,22-,23-/m1/s1
InChIKeyMOQHIQSXVGYSDR-QENMJEOYSA-N
MW430.52 g/mol
LogP3.19
Rot. Bonds5

About methyl (4aS,10bR)-2-(methylsulfonyloxymethyl)-10b-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]chromene-4a-carboxylate

methyl (4aS,10bR)-2-(methylsulfonyloxymethyl)-10b-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]chromene-4a-carboxylate (PubChem CID 11774753) has the molecular formula C23H26O6S and a molecular weight of 430.52 g/mol. Its IUPAC name is methyl (4aS,10bR)-2-(methylsulfonyloxymethyl)-10b-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]chromene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,10bR)-2-(methylsulfonyloxymethyl)-10b-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]chromene-4a-carboxylate
PubChem CID11774753
Molecular FormulaC23H26O6S
Molecular Weight430.52 g/mol
Exact Mass430.15
IUPAC Namemethyl (4aS,10bR)-2-(methylsulfonyloxymethyl)-10b-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]chromene-4a-carboxylate
SMILESCOC(=O)[C@]12CCc3ccccc3[C@@]1(c1ccccc1)OC(COS(C)(=O)=O)CC2
InChIInChI=1S/C23H26O6S/c1-27-21(24)22-14-12-17-8-6-7-11-20(17)23(22,18-9-4-3-5-10-18)29-19(13-15-22)16-28-30(2,25)26/h3-11,19H,12-16H2,1-2H3/t19?,22-,23-/m1/s1
InChIKeyMOQHIQSXVGYSDR-QENMJEOYSA-N
XLogP3.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl (4aS,10bR)-2-(methylsulfonyloxymethyl)-10b-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]chromene-4a-carboxylate?
The IUPAC name of methyl (4aS,10bR)-2-(methylsulfonyloxymethyl)-10b-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]chromene-4a-carboxylate (CID 11774753) is methyl (4aS,10bR)-2-(methylsulfonyloxymethyl)-10b-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]chromene-4a-carboxylate.
What is the SMILES notation for methyl (4aS,10bR)-2-(methylsulfonyloxymethyl)-10b-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]chromene-4a-carboxylate?
The canonical SMILES for methyl (4aS,10bR)-2-(methylsulfonyloxymethyl)-10b-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]chromene-4a-carboxylate is COC(=O)[C@]12CCc3ccccc3[C@@]1(c1ccccc1)OC(COS(C)(=O)=O)CC2.
What is the InChIKey of methyl (4aS,10bR)-2-(methylsulfonyloxymethyl)-10b-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]chromene-4a-carboxylate?
The InChIKey is MOQHIQSXVGYSDR-QENMJEOYSA-N. The full InChI is InChI=1S/C23H26O6S/c1-27-21(24)22-14-12-17-8-6-7-11-20(17)23(22,18-9-4-3-5-10-18)29-19(13-15-22)16-28-30(2,25)26/h3-11,19H,12-16H2,1-2H3/t19?,22-,23-/m1/s1.
What are the key properties of methyl (4aS,10bR)-2-(methylsulfonyloxymethyl)-10b-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]chromene-4a-carboxylate?
methyl (4aS,10bR)-2-(methylsulfonyloxymethyl)-10b-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]chromene-4a-carboxylate has a molecular weight of 430.52 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,10bR)-2-(methylsulfonyloxymethyl)-10b-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]chromene-4a-carboxylate is sourced from PubChem (CID 11774753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).