dimethyl 2-[5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]oxysulfonyloxy-2-methyl-1,3-dioxan-2-yl]propanedioate

C15H25O13S2+ — CID 175992986

IUPACdimethyl 2-[5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]oxysulfonyloxy-2-methyl-1,3-dioxan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C1(C)OCC(OS(=O)(=O)O[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)CO1
InChIInChI=1S/C15H25O13S2/c1-15(11(13(19)23-2)14(20)24-3)25-5-8(6-26-15)27-30(21,22)28-29-7-9(17)12(18)10(29)4-16/h8-12,16-18H,4-7H2,1-3H3/q+1/t8?,9-,10-,12+,15?,29?/m1/s1
InChIKeyWHOBCXLXZIPVBV-CDDFHKAWSA-N
MW477.49 g/mol
LogP-3.01
Rot. Bonds8

About dimethyl 2-[5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]oxysulfonyloxy-2-methyl-1,3-dioxan-2-yl]propanedioate

dimethyl 2-[5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]oxysulfonyloxy-2-methyl-1,3-dioxan-2-yl]propanedioate (PubChem CID 175992986) has the molecular formula C15H25O13S2+ and a molecular weight of 477.49 g/mol. Its IUPAC name is dimethyl 2-[5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]oxysulfonyloxy-2-methyl-1,3-dioxan-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]oxysulfonyloxy-2-methyl-1,3-dioxan-2-yl]propanedioate
PubChem CID175992986
Molecular FormulaC15H25O13S2+
Molecular Weight477.49 g/mol
Exact Mass477.07
IUPAC Namedimethyl 2-[5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]oxysulfonyloxy-2-methyl-1,3-dioxan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C1(C)OCC(OS(=O)(=O)O[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)CO1
InChIInChI=1S/C15H25O13S2/c1-15(11(13(19)23-2)14(20)24-3)25-5-8(6-26-15)27-30(21,22)28-29-7-9(17)12(18)10(29)4-16/h8-12,16-18H,4-7H2,1-3H3/q+1/t8?,9-,10-,12+,15?,29?/m1/s1
InChIKeyWHOBCXLXZIPVBV-CDDFHKAWSA-N
XLogP-3.01
TPSA184.35 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 5-3.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]oxysulfonyloxy-2-methyl-1,3-dioxan-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]oxysulfonyloxy-2-methyl-1,3-dioxan-2-yl]propanedioate (CID 175992986) is dimethyl 2-[5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]oxysulfonyloxy-2-methyl-1,3-dioxan-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]oxysulfonyloxy-2-methyl-1,3-dioxan-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]oxysulfonyloxy-2-methyl-1,3-dioxan-2-yl]propanedioate is COC(=O)C(C(=O)OC)C1(C)OCC(OS(=O)(=O)O[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)CO1.
What is the InChIKey of dimethyl 2-[5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]oxysulfonyloxy-2-methyl-1,3-dioxan-2-yl]propanedioate?
The InChIKey is WHOBCXLXZIPVBV-CDDFHKAWSA-N. The full InChI is InChI=1S/C15H25O13S2/c1-15(11(13(19)23-2)14(20)24-3)25-5-8(6-26-15)27-30(21,22)28-29-7-9(17)12(18)10(29)4-16/h8-12,16-18H,4-7H2,1-3H3/q+1/t8?,9-,10-,12+,15?,29?/m1/s1.
What are the key properties of dimethyl 2-[5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]oxysulfonyloxy-2-methyl-1,3-dioxan-2-yl]propanedioate?
dimethyl 2-[5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]oxysulfonyloxy-2-methyl-1,3-dioxan-2-yl]propanedioate has a molecular weight of 477.49 g/mol, XLogP of -3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]oxysulfonyloxy-2-methyl-1,3-dioxan-2-yl]propanedioate is sourced from PubChem (CID 175992986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).