(2R,3R,4S)-5-methoxy-5-phenylmethoxy-2-sulfanylpentane-1,3,4-triol

C13H20O5S — CID 91504694

IUPAC(2R,3R,4S)-5-methoxy-5-phenylmethoxy-2-sulfanylpentane-1,3,4-triol
SMILESCOC(OCc1ccccc1)[C@@H](O)[C@@H](O)[C@H](S)CO
InChIInChI=1S/C13H20O5S/c1-17-13(12(16)11(15)10(19)7-14)18-8-9-5-3-2-4-6-9/h2-6,10-16,19H,7-8H2,1H3/t10-,11+,12+,13?/m1/s1
InChIKeyYCDQWLZKDURRKK-VHGBLZLWSA-N
MW288.37 g/mol
LogP0.19
Rot. Bonds8

About (2R,3R,4S)-5-methoxy-5-phenylmethoxy-2-sulfanylpentane-1,3,4-triol

(2R,3R,4S)-5-methoxy-5-phenylmethoxy-2-sulfanylpentane-1,3,4-triol (PubChem CID 91504694) has the molecular formula C13H20O5S and a molecular weight of 288.37 g/mol. Its IUPAC name is (2R,3R,4S)-5-methoxy-5-phenylmethoxy-2-sulfanylpentane-1,3,4-triol.

Molecular Properties

Compound Name(2R,3R,4S)-5-methoxy-5-phenylmethoxy-2-sulfanylpentane-1,3,4-triol
PubChem CID91504694
Molecular FormulaC13H20O5S
Molecular Weight288.37 g/mol
Exact Mass288.10
IUPAC Name(2R,3R,4S)-5-methoxy-5-phenylmethoxy-2-sulfanylpentane-1,3,4-triol
SMILESCOC(OCc1ccccc1)[C@@H](O)[C@@H](O)[C@H](S)CO
InChIInChI=1S/C13H20O5S/c1-17-13(12(16)11(15)10(19)7-14)18-8-9-5-3-2-4-6-9/h2-6,10-16,19H,7-8H2,1H3/t10-,11+,12+,13?/m1/s1
InChIKeyYCDQWLZKDURRKK-VHGBLZLWSA-N
XLogP0.19
TPSA79.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-5-methoxy-5-phenylmethoxy-2-sulfanylpentane-1,3,4-triol?
The IUPAC name of (2R,3R,4S)-5-methoxy-5-phenylmethoxy-2-sulfanylpentane-1,3,4-triol (CID 91504694) is (2R,3R,4S)-5-methoxy-5-phenylmethoxy-2-sulfanylpentane-1,3,4-triol.
What is the SMILES notation for (2R,3R,4S)-5-methoxy-5-phenylmethoxy-2-sulfanylpentane-1,3,4-triol?
The canonical SMILES for (2R,3R,4S)-5-methoxy-5-phenylmethoxy-2-sulfanylpentane-1,3,4-triol is COC(OCc1ccccc1)[C@@H](O)[C@@H](O)[C@H](S)CO.
What is the InChIKey of (2R,3R,4S)-5-methoxy-5-phenylmethoxy-2-sulfanylpentane-1,3,4-triol?
The InChIKey is YCDQWLZKDURRKK-VHGBLZLWSA-N. The full InChI is InChI=1S/C13H20O5S/c1-17-13(12(16)11(15)10(19)7-14)18-8-9-5-3-2-4-6-9/h2-6,10-16,19H,7-8H2,1H3/t10-,11+,12+,13?/m1/s1.
What are the key properties of (2R,3R,4S)-5-methoxy-5-phenylmethoxy-2-sulfanylpentane-1,3,4-triol?
(2R,3R,4S)-5-methoxy-5-phenylmethoxy-2-sulfanylpentane-1,3,4-triol has a molecular weight of 288.37 g/mol, XLogP of 0.19, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-5-methoxy-5-phenylmethoxy-2-sulfanylpentane-1,3,4-triol is sourced from PubChem (CID 91504694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).