(1S,2S,3S,4R,5S,6S)-5-(1,3-dithian-2-yl)-6-nitro-3-phenylmethoxycyclohexane-1,2,4-triol

C17H23NO6S2 — CID 11704068

IUPAC(1S,2S,3S,4R,5S,6S)-5-(1,3-dithian-2-yl)-6-nitro-3-phenylmethoxycyclohexane-1,2,4-triol
SMILESO=[N+]([O-])[C@@H]1[C@H](O)[C@H](O)[C@@H](OCc2ccccc2)[C@H](O)[C@H]1C1SCCCS1
InChIInChI=1S/C17H23NO6S2/c19-13-11(17-25-7-4-8-26-17)12(18(22)23)14(20)15(21)16(13)24-9-10-5-2-1-3-6-10/h1-3,5-6,11-17,19-21H,4,7-9H2/t11-,12-,13+,14-,15-,16-/m0/s1
InChIKeyZDPGDPKDHQKDGA-IATJYDTKSA-N
MW401.51 g/mol
LogP1.13
Rot. Bonds5

About (1S,2S,3S,4R,5S,6S)-5-(1,3-dithian-2-yl)-6-nitro-3-phenylmethoxycyclohexane-1,2,4-triol

(1S,2S,3S,4R,5S,6S)-5-(1,3-dithian-2-yl)-6-nitro-3-phenylmethoxycyclohexane-1,2,4-triol (PubChem CID 11704068) has the molecular formula C17H23NO6S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (1S,2S,3S,4R,5S,6S)-5-(1,3-dithian-2-yl)-6-nitro-3-phenylmethoxycyclohexane-1,2,4-triol.

Molecular Properties

Compound Name(1S,2S,3S,4R,5S,6S)-5-(1,3-dithian-2-yl)-6-nitro-3-phenylmethoxycyclohexane-1,2,4-triol
PubChem CID11704068
Molecular FormulaC17H23NO6S2
Molecular Weight401.51 g/mol
Exact Mass401.10
IUPAC Name(1S,2S,3S,4R,5S,6S)-5-(1,3-dithian-2-yl)-6-nitro-3-phenylmethoxycyclohexane-1,2,4-triol
SMILESO=[N+]([O-])[C@@H]1[C@H](O)[C@H](O)[C@@H](OCc2ccccc2)[C@H](O)[C@H]1C1SCCCS1
InChIInChI=1S/C17H23NO6S2/c19-13-11(17-25-7-4-8-26-17)12(18(22)23)14(20)15(21)16(13)24-9-10-5-2-1-3-6-10/h1-3,5-6,11-17,19-21H,4,7-9H2/t11-,12-,13+,14-,15-,16-/m0/s1
InChIKeyZDPGDPKDHQKDGA-IATJYDTKSA-N
XLogP1.13
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.13
H-Bond Donors ≤ 53
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

(2S,3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)-2-nitroethyl]-4-phenylmethoxyoxolane-2,3-diol
CID 11545829
(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
(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
(2S,3S,5R,6R)-4-phenylmethoxyoxane-2,3,5,6-tetrol
CID 131023997
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
CID 101210421
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-dimethylpropanoate
CID 101210422
(3R,6S)-6-(4-nitrophenoxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol
CID 134865054
benzyl 1,3-dithiane-2-carboxylate
CID 21464099

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5S,6S)-5-(1,3-dithian-2-yl)-6-nitro-3-phenylmethoxycyclohexane-1,2,4-triol?
The IUPAC name of (1S,2S,3S,4R,5S,6S)-5-(1,3-dithian-2-yl)-6-nitro-3-phenylmethoxycyclohexane-1,2,4-triol (CID 11704068) is (1S,2S,3S,4R,5S,6S)-5-(1,3-dithian-2-yl)-6-nitro-3-phenylmethoxycyclohexane-1,2,4-triol.
What is the SMILES notation for (1S,2S,3S,4R,5S,6S)-5-(1,3-dithian-2-yl)-6-nitro-3-phenylmethoxycyclohexane-1,2,4-triol?
The canonical SMILES for (1S,2S,3S,4R,5S,6S)-5-(1,3-dithian-2-yl)-6-nitro-3-phenylmethoxycyclohexane-1,2,4-triol is O=[N+]([O-])[C@@H]1[C@H](O)[C@H](O)[C@@H](OCc2ccccc2)[C@H](O)[C@H]1C1SCCCS1.
What is the InChIKey of (1S,2S,3S,4R,5S,6S)-5-(1,3-dithian-2-yl)-6-nitro-3-phenylmethoxycyclohexane-1,2,4-triol?
The InChIKey is ZDPGDPKDHQKDGA-IATJYDTKSA-N. The full InChI is InChI=1S/C17H23NO6S2/c19-13-11(17-25-7-4-8-26-17)12(18(22)23)14(20)15(21)16(13)24-9-10-5-2-1-3-6-10/h1-3,5-6,11-17,19-21H,4,7-9H2/t11-,12-,13+,14-,15-,16-/m0/s1.
What are the key properties of (1S,2S,3S,4R,5S,6S)-5-(1,3-dithian-2-yl)-6-nitro-3-phenylmethoxycyclohexane-1,2,4-triol?
(1S,2S,3S,4R,5S,6S)-5-(1,3-dithian-2-yl)-6-nitro-3-phenylmethoxycyclohexane-1,2,4-triol has a molecular weight of 401.51 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5S,6S)-5-(1,3-dithian-2-yl)-6-nitro-3-phenylmethoxycyclohexane-1,2,4-triol is sourced from PubChem (CID 11704068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).