(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[(4-nitrophenyl)methoxy]hexane-1,2,3,5-tetrol chloride

C18H28ClNO10S — CID 127042793

IUPAC(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[(4-nitrophenyl)methoxy]hexane-1,2,3,5-tetrol chloride
SMILESO=[N+]([O-])c1ccc(CO[C@H]([C@H](O)[C@@H](O)CO)[C@H](O)C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)cc1.[Cl-]
InChIInChI=1S/C18H28NO10S.ClH/c20-5-12(22)17(26)18(29-7-10-1-3-11(4-2-10)19(27)28)14(24)9-30-8-13(23)16(25)15(30)6-21;/h1-4,12-18,20-26H,5-9H2;1H/q+1;/p-1/t12-,13+,14+,15+,16-,17+,18-,30?;/m0./s1
InChIKeyKXHAPRLOKFRLSN-FJMZMMAKSA-M
MW485.94 g/mol
LogP-5.73
Rot. Bonds11

About (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[(4-nitrophenyl)methoxy]hexane-1,2,3,5-tetrol chloride

(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[(4-nitrophenyl)methoxy]hexane-1,2,3,5-tetrol chloride (PubChem CID 127042793) has the molecular formula C18H28ClNO10S and a molecular weight of 485.94 g/mol. Its IUPAC name is (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[(4-nitrophenyl)methoxy]hexane-1,2,3,5-tetrol chloride.

Molecular Properties

Compound Name(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[(4-nitrophenyl)methoxy]hexane-1,2,3,5-tetrol chloride
PubChem CID127042793
Molecular FormulaC18H28ClNO10S
Molecular Weight485.94 g/mol
Exact Mass485.11
IUPAC Name(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[(4-nitrophenyl)methoxy]hexane-1,2,3,5-tetrol chloride
SMILESO=[N+]([O-])c1ccc(CO[C@H]([C@H](O)[C@@H](O)CO)[C@H](O)C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)cc1.[Cl-]
InChIInChI=1S/C18H28NO10S.ClH/c20-5-12(22)17(26)18(29-7-10-1-3-11(4-2-10)19(27)28)14(24)9-30-8-13(23)16(25)15(30)6-21;/h1-4,12-18,20-26H,5-9H2;1H/q+1;/p-1/t12-,13+,14+,15+,16-,17+,18-,30?;/m0./s1
InChIKeyKXHAPRLOKFRLSN-FJMZMMAKSA-M
XLogP-5.73
TPSA193.98 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.94
LogP ≤ 5-5.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[(4-nitrophenyl)methoxy]hexane-1,2,3,5-tetrol chloride?
The IUPAC name of (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[(4-nitrophenyl)methoxy]hexane-1,2,3,5-tetrol chloride (CID 127042793) is (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[(4-nitrophenyl)methoxy]hexane-1,2,3,5-tetrol chloride.
What is the SMILES notation for (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[(4-nitrophenyl)methoxy]hexane-1,2,3,5-tetrol chloride?
The canonical SMILES for (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[(4-nitrophenyl)methoxy]hexane-1,2,3,5-tetrol chloride is O=[N+]([O-])c1ccc(CO[C@H]([C@H](O)[C@@H](O)CO)[C@H](O)C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)cc1.[Cl-].
What is the InChIKey of (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[(4-nitrophenyl)methoxy]hexane-1,2,3,5-tetrol chloride?
The InChIKey is KXHAPRLOKFRLSN-FJMZMMAKSA-M. The full InChI is InChI=1S/C18H28NO10S.ClH/c20-5-12(22)17(26)18(29-7-10-1-3-11(4-2-10)19(27)28)14(24)9-30-8-13(23)16(25)15(30)6-21;/h1-4,12-18,20-26H,5-9H2;1H/q+1;/p-1/t12-,13+,14+,15+,16-,17+,18-,30?;/m0./s1.
What are the key properties of (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[(4-nitrophenyl)methoxy]hexane-1,2,3,5-tetrol chloride?
(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[(4-nitrophenyl)methoxy]hexane-1,2,3,5-tetrol chloride has a molecular weight of 485.94 g/mol, XLogP of -5.73, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[(4-nitrophenyl)methoxy]hexane-1,2,3,5-tetrol chloride is sourced from PubChem (CID 127042793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).