benzyl [(2R,3R)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-chromen-4-yl]sulfonylformate

C19H20O6S — CID 146174872

IUPACbenzyl [(2R,3R)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-chromen-4-yl]sulfonylformate
SMILESC[C@H]1C(S(=O)(=O)C(=O)OCc2ccccc2)c2ccccc2O[C@H]1CO
InChIInChI=1S/C19H20O6S/c1-13-17(11-20)25-16-10-6-5-9-15(16)18(13)26(22,23)19(21)24-12-14-7-3-2-4-8-14/h2-10,13,17-18,20H,11-12H2,1H3/t13-,17+,18?/m1/s1
InChIKeyGLWSWHCJBWGPHI-GTDUKUAFSA-N
MW376.43 g/mol
LogP2.87
Rot. Bonds4

About benzyl [(2R,3R)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-chromen-4-yl]sulfonylformate

benzyl [(2R,3R)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-chromen-4-yl]sulfonylformate (PubChem CID 146174872) has the molecular formula C19H20O6S and a molecular weight of 376.43 g/mol. Its IUPAC name is benzyl [(2R,3R)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-chromen-4-yl]sulfonylformate.

Molecular Properties

Compound Namebenzyl [(2R,3R)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-chromen-4-yl]sulfonylformate
PubChem CID146174872
Molecular FormulaC19H20O6S
Molecular Weight376.43 g/mol
Exact Mass376.10
IUPAC Namebenzyl [(2R,3R)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-chromen-4-yl]sulfonylformate
SMILESC[C@H]1C(S(=O)(=O)C(=O)OCc2ccccc2)c2ccccc2O[C@H]1CO
InChIInChI=1S/C19H20O6S/c1-13-17(11-20)25-16-10-6-5-9-15(16)18(13)26(22,23)19(21)24-12-14-7-3-2-4-8-14/h2-10,13,17-18,20H,11-12H2,1H3/t13-,17+,18?/m1/s1
InChIKeyGLWSWHCJBWGPHI-GTDUKUAFSA-N
XLogP2.87
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl [(2R,3R)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-chromen-4-yl]sulfonylformate?
The IUPAC name of benzyl [(2R,3R)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-chromen-4-yl]sulfonylformate (CID 146174872) is benzyl [(2R,3R)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-chromen-4-yl]sulfonylformate.
What is the SMILES notation for benzyl [(2R,3R)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-chromen-4-yl]sulfonylformate?
The canonical SMILES for benzyl [(2R,3R)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-chromen-4-yl]sulfonylformate is C[C@H]1C(S(=O)(=O)C(=O)OCc2ccccc2)c2ccccc2O[C@H]1CO.
What is the InChIKey of benzyl [(2R,3R)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-chromen-4-yl]sulfonylformate?
The InChIKey is GLWSWHCJBWGPHI-GTDUKUAFSA-N. The full InChI is InChI=1S/C19H20O6S/c1-13-17(11-20)25-16-10-6-5-9-15(16)18(13)26(22,23)19(21)24-12-14-7-3-2-4-8-14/h2-10,13,17-18,20H,11-12H2,1H3/t13-,17+,18?/m1/s1.
What are the key properties of benzyl [(2R,3R)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-chromen-4-yl]sulfonylformate?
benzyl [(2R,3R)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-chromen-4-yl]sulfonylformate has a molecular weight of 376.43 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(2R,3R)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-chromen-4-yl]sulfonylformate is sourced from PubChem (CID 146174872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).