(2S,3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)-2-nitroethyl]-4-phenylmethoxyoxolane-2,3-diol

C17H23NO6S2 — CID 11545829

IUPAC(2S,3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)-2-nitroethyl]-4-phenylmethoxyoxolane-2,3-diol
SMILESO=[N+]([O-])C[C@H](C1SCCCS1)[C@H]1O[C@H](O)[C@H](O)[C@H]1OCc1ccccc1
InChIInChI=1S/C17H23NO6S2/c19-13-15(23-10-11-5-2-1-3-6-11)14(24-16(13)20)12(9-18(21)22)17-25-7-4-8-26-17/h1-3,5-6,12-17,19-20H,4,7-10H2/t12-,13+,14+,15+,16-/m0/s1
InChIKeySZBFEQHHTRCWBZ-GCSSGZNBSA-N
MW401.51 g/mol
LogP1.74
Rot. Bonds7

About (2S,3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)-2-nitroethyl]-4-phenylmethoxyoxolane-2,3-diol

(2S,3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)-2-nitroethyl]-4-phenylmethoxyoxolane-2,3-diol (PubChem CID 11545829) has the molecular formula C17H23NO6S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (2S,3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)-2-nitroethyl]-4-phenylmethoxyoxolane-2,3-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)-2-nitroethyl]-4-phenylmethoxyoxolane-2,3-diol
PubChem CID11545829
Molecular FormulaC17H23NO6S2
Molecular Weight401.51 g/mol
Exact Mass401.10
IUPAC Name(2S,3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)-2-nitroethyl]-4-phenylmethoxyoxolane-2,3-diol
SMILESO=[N+]([O-])C[C@H](C1SCCCS1)[C@H]1O[C@H](O)[C@H](O)[C@H]1OCc1ccccc1
InChIInChI=1S/C17H23NO6S2/c19-13-15(23-10-11-5-2-1-3-6-11)14(24-16(13)20)12(9-18(21)22)17-25-7-4-8-26-17/h1-3,5-6,12-17,19-20H,4,7-10H2/t12-,13+,14+,15+,16-/m0/s1
InChIKeySZBFEQHHTRCWBZ-GCSSGZNBSA-N
XLogP1.74
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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(2S,3S,5R,6R)-4-phenylmethoxyoxane-2,3,5,6-tetrol
CID 131023997
(3S,4R,5S,6S)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
CID 154701983
(2R,3S,4S,5R,6R)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
CID 10973150
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
[(2R)-2-[(2R,3R,4R)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]-3-nitropropyl] benzoate
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4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane-2,3-diol
CID 14139647
(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176
(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 101254496
(1S,2S,3R,4S,5R,6S)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 10671261
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-nitroethanol
CID 11602517

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)-2-nitroethyl]-4-phenylmethoxyoxolane-2,3-diol?
The IUPAC name of (2S,3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)-2-nitroethyl]-4-phenylmethoxyoxolane-2,3-diol (CID 11545829) is (2S,3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)-2-nitroethyl]-4-phenylmethoxyoxolane-2,3-diol.
What is the SMILES notation for (2S,3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)-2-nitroethyl]-4-phenylmethoxyoxolane-2,3-diol?
The canonical SMILES for (2S,3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)-2-nitroethyl]-4-phenylmethoxyoxolane-2,3-diol is O=[N+]([O-])C[C@H](C1SCCCS1)[C@H]1O[C@H](O)[C@H](O)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)-2-nitroethyl]-4-phenylmethoxyoxolane-2,3-diol?
The InChIKey is SZBFEQHHTRCWBZ-GCSSGZNBSA-N. The full InChI is InChI=1S/C17H23NO6S2/c19-13-15(23-10-11-5-2-1-3-6-11)14(24-16(13)20)12(9-18(21)22)17-25-7-4-8-26-17/h1-3,5-6,12-17,19-20H,4,7-10H2/t12-,13+,14+,15+,16-/m0/s1.
What are the key properties of (2S,3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)-2-nitroethyl]-4-phenylmethoxyoxolane-2,3-diol?
(2S,3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)-2-nitroethyl]-4-phenylmethoxyoxolane-2,3-diol has a molecular weight of 401.51 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)-2-nitroethyl]-4-phenylmethoxyoxolane-2,3-diol is sourced from PubChem (CID 11545829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).