(2R,3R)-3-benzhydryloxy-4-nitrobutane-1,2-diol;(4R)-4-[(1R)-1-benzhydryloxy-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane

C37H42N2O10S17 — CID 158333252

IUPAC(2R,3R)-3-benzhydryloxy-4-nitrobutane-1,2-diol;(4R)-4-[(1R)-1-benzhydryloxy-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
SMILESCC1(C)OC[C@H]([C@@H](C[N+](=O)[O-])OC(c2ccccc2)c2ccccc2)O1.O=[N+]([O-])C[C@@H](OC(c1ccccc1)c1ccccc1)[C@H](O)CO.S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S
InChIInChI=1S/C20H23NO5.C17H19NO5.S9.S8/c1-20(2)24-14-18(26-20)17(13-21(22)23)25-19(15-9-5-3-6-10-15)16-11-7-4-8-12-16;19-12-15(20)16(11-18(21)22)23-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-3-5-7-9-8-6-4-2;1-3-5-7-8-6-4-2/h3-12,17-19H,13-14H2,1-2H3;1-10,15-17,19-20H,11-12H2;;/t17-,18-;15-,16-;;/m11../s1
InChIKeyGQGNVQGZMISEMC-PMWNEHRTSA-N
MW1219.89 g/mol
LogP5.34
Rot. Bonds15

About (2R,3R)-3-benzhydryloxy-4-nitrobutane-1,2-diol;(4R)-4-[(1R)-1-benzhydryloxy-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane

(2R,3R)-3-benzhydryloxy-4-nitrobutane-1,2-diol;(4R)-4-[(1R)-1-benzhydryloxy-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane (PubChem CID 158333252) has the molecular formula C37H42N2O10S17 and a molecular weight of 1219.89 g/mol. Its IUPAC name is (2R,3R)-3-benzhydryloxy-4-nitrobutane-1,2-diol;(4R)-4-[(1R)-1-benzhydryloxy-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane.

Molecular Properties

Compound Name(2R,3R)-3-benzhydryloxy-4-nitrobutane-1,2-diol;(4R)-4-[(1R)-1-benzhydryloxy-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
PubChem CID158333252
Molecular FormulaC37H42N2O10S17
Molecular Weight1219.89 g/mol
Exact Mass1217.81
IUPAC Name(2R,3R)-3-benzhydryloxy-4-nitrobutane-1,2-diol;(4R)-4-[(1R)-1-benzhydryloxy-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
SMILESCC1(C)OC[C@H]([C@@H](C[N+](=O)[O-])OC(c2ccccc2)c2ccccc2)O1.O=[N+]([O-])C[C@@H](OC(c1ccccc1)c1ccccc1)[C@H](O)CO.S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S
InChIInChI=1S/C20H23NO5.C17H19NO5.S9.S8/c1-20(2)24-14-18(26-20)17(13-21(22)23)25-19(15-9-5-3-6-10-15)16-11-7-4-8-12-16;19-12-15(20)16(11-18(21)22)23-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-3-5-7-9-8-6-4-2;1-3-5-7-8-6-4-2/h3-12,17-19H,13-14H2,1-2H3;1-10,15-17,19-20H,11-12H2;;/t17-,18-;15-,16-;;/m11../s1
InChIKeyGQGNVQGZMISEMC-PMWNEHRTSA-N
XLogP5.34
TPSA163.66 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001219.89
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2R,3R)-3-benzhydryloxy-4-nitrobutane-1,2-diol;(4R)-4-[(1R)-1-benzhydryloxy-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane with MolForge

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Related Compounds

4-benzhydryloxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitrobutan-1-ol
CID 10993079
benzyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]carbamate
CID 11290277
dipotassium;bis(sulfanylidene)-λ4-sulfane;bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;(4R)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde;(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethanol;(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethanol;hydride;nitromethane;oxido formate;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane
CID 160954138
ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-nitro-4-phenylbutanoate
CID 10854423
methyl (2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-nitropropanoate
CID 102288291
ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate
CID 59008167
(4S)-4-[(1R)-1-[(E)-but-2-enoxy]-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane
CID 101014290
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[(1S)-1-phenylethyl]amino]ethanol
CID 66953641
(1S)-3-bis(phenylmethoxy)phosphoryl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 10645786
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 68974036
(1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butane-1,2,3,4-tetrol
CID 123134144
(4S)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-ol
CID 132850699

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-benzhydryloxy-4-nitrobutane-1,2-diol;(4R)-4-[(1R)-1-benzhydryloxy-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?
The IUPAC name of (2R,3R)-3-benzhydryloxy-4-nitrobutane-1,2-diol;(4R)-4-[(1R)-1-benzhydryloxy-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane (CID 158333252) is (2R,3R)-3-benzhydryloxy-4-nitrobutane-1,2-diol;(4R)-4-[(1R)-1-benzhydryloxy-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane.
What is the SMILES notation for (2R,3R)-3-benzhydryloxy-4-nitrobutane-1,2-diol;(4R)-4-[(1R)-1-benzhydryloxy-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?
The canonical SMILES for (2R,3R)-3-benzhydryloxy-4-nitrobutane-1,2-diol;(4R)-4-[(1R)-1-benzhydryloxy-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane is CC1(C)OC[C@H]([C@@H](C[N+](=O)[O-])OC(c2ccccc2)c2ccccc2)O1.O=[N+]([O-])C[C@@H](OC(c1ccccc1)c1ccccc1)[C@H](O)CO.S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S.
What is the InChIKey of (2R,3R)-3-benzhydryloxy-4-nitrobutane-1,2-diol;(4R)-4-[(1R)-1-benzhydryloxy-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?
The InChIKey is GQGNVQGZMISEMC-PMWNEHRTSA-N. The full InChI is InChI=1S/C20H23NO5.C17H19NO5.S9.S8/c1-20(2)24-14-18(26-20)17(13-21(22)23)25-19(15-9-5-3-6-10-15)16-11-7-4-8-12-16;19-12-15(20)16(11-18(21)22)23-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-3-5-7-9-8-6-4-2;1-3-5-7-8-6-4-2/h3-12,17-19H,13-14H2,1-2H3;1-10,15-17,19-20H,11-12H2;;/t17-,18-;15-,16-;;/m11../s1.
What are the key properties of (2R,3R)-3-benzhydryloxy-4-nitrobutane-1,2-diol;(4R)-4-[(1R)-1-benzhydryloxy-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?
(2R,3R)-3-benzhydryloxy-4-nitrobutane-1,2-diol;(4R)-4-[(1R)-1-benzhydryloxy-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane has a molecular weight of 1219.89 g/mol, XLogP of 5.34, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-benzhydryloxy-4-nitrobutane-1,2-diol;(4R)-4-[(1R)-1-benzhydryloxy-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane is sourced from PubChem (CID 158333252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).