(2S,3S,4S,5S,6S)-6-[[(3,4-dimethoxyphenyl)-nitromethoxy]-hydroxymethyl]oxane-2,3,4,5-tetrol

C15H21NO11 — CID 22856144

IUPAC(2S,3S,4S,5S,6S)-6-[[(3,4-dimethoxyphenyl)-nitromethoxy]-hydroxymethyl]oxane-2,3,4,5-tetrol
SMILESCOc1ccc(C(OC(O)[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[N+](=O)[O-])cc1OC
InChIInChI=1S/C15H21NO11/c1-24-7-4-3-6(5-8(7)25-2)13(16(22)23)27-15(21)12-10(18)9(17)11(19)14(20)26-12/h3-5,9-15,17-21H,1-2H3/t9-,10-,11-,12-,13?,14-,15?/m0/s1
InChIKeyGACYVQSERDYXJE-SLSUIPKCSA-N
MW391.33 g/mol
LogP-1.89
Rot. Bonds7

About (2S,3S,4S,5S,6S)-6-[[(3,4-dimethoxyphenyl)-nitromethoxy]-hydroxymethyl]oxane-2,3,4,5-tetrol

(2S,3S,4S,5S,6S)-6-[[(3,4-dimethoxyphenyl)-nitromethoxy]-hydroxymethyl]oxane-2,3,4,5-tetrol (PubChem CID 22856144) has the molecular formula C15H21NO11 and a molecular weight of 391.33 g/mol. Its IUPAC name is (2S,3S,4S,5S,6S)-6-[[(3,4-dimethoxyphenyl)-nitromethoxy]-hydroxymethyl]oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6S)-6-[[(3,4-dimethoxyphenyl)-nitromethoxy]-hydroxymethyl]oxane-2,3,4,5-tetrol
PubChem CID22856144
Molecular FormulaC15H21NO11
Molecular Weight391.33 g/mol
Exact Mass391.11
IUPAC Name(2S,3S,4S,5S,6S)-6-[[(3,4-dimethoxyphenyl)-nitromethoxy]-hydroxymethyl]oxane-2,3,4,5-tetrol
SMILESCOc1ccc(C(OC(O)[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[N+](=O)[O-])cc1OC
InChIInChI=1S/C15H21NO11/c1-24-7-4-3-6(5-8(7)25-2)13(16(22)23)27-15(21)12-10(18)9(17)11(19)14(20)26-12/h3-5,9-15,17-21H,1-2H3/t9-,10-,11-,12-,13?,14-,15?/m0/s1
InChIKeyGACYVQSERDYXJE-SLSUIPKCSA-N
XLogP-1.89
TPSA181.21 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.33
LogP ≤ 5-1.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(3,4-dimethoxyphenyl)-nitromethyl] carbamate
CID 57260971
[(3,4-dimethoxyphenyl)-nitromethyl] formate
CID 19385042
(3,4-dimethoxyphenyl)-(4-nitrophenyl)methanol
CID 91678450
(3,4-dimethoxyphenyl)-(4-methyl-3-nitrophenyl)methanol
CID 91678407
[[(3,4-dimethoxyphenyl)-nitromethoxy]carbonylamino]methylphosphonic acid
CID 19936032
(3R,4S,5S,6R)-2-[1-(3,4-dimethoxyphenyl)-1,3-dihydroxypropan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163017935
2-(3,4-dimethoxyphenyl)-4-nitrobutanoic acid
CID 70050014
(2R,3R,4S,5S,6R)-2-[(1R)-1-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 100948901
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
1,2-dimethoxy-4-(2-nitro-1-nitrosopropyl)benzene
CID 134985620
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110
(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one
CID 46201853

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6S)-6-[[(3,4-dimethoxyphenyl)-nitromethoxy]-hydroxymethyl]oxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3S,4S,5S,6S)-6-[[(3,4-dimethoxyphenyl)-nitromethoxy]-hydroxymethyl]oxane-2,3,4,5-tetrol (CID 22856144) is (2S,3S,4S,5S,6S)-6-[[(3,4-dimethoxyphenyl)-nitromethoxy]-hydroxymethyl]oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3S,4S,5S,6S)-6-[[(3,4-dimethoxyphenyl)-nitromethoxy]-hydroxymethyl]oxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3S,4S,5S,6S)-6-[[(3,4-dimethoxyphenyl)-nitromethoxy]-hydroxymethyl]oxane-2,3,4,5-tetrol is COc1ccc(C(OC(O)[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[N+](=O)[O-])cc1OC.
What is the InChIKey of (2S,3S,4S,5S,6S)-6-[[(3,4-dimethoxyphenyl)-nitromethoxy]-hydroxymethyl]oxane-2,3,4,5-tetrol?
The InChIKey is GACYVQSERDYXJE-SLSUIPKCSA-N. The full InChI is InChI=1S/C15H21NO11/c1-24-7-4-3-6(5-8(7)25-2)13(16(22)23)27-15(21)12-10(18)9(17)11(19)14(20)26-12/h3-5,9-15,17-21H,1-2H3/t9-,10-,11-,12-,13?,14-,15?/m0/s1.
What are the key properties of (2S,3S,4S,5S,6S)-6-[[(3,4-dimethoxyphenyl)-nitromethoxy]-hydroxymethyl]oxane-2,3,4,5-tetrol?
(2S,3S,4S,5S,6S)-6-[[(3,4-dimethoxyphenyl)-nitromethoxy]-hydroxymethyl]oxane-2,3,4,5-tetrol has a molecular weight of 391.33 g/mol, XLogP of -1.89, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6S)-6-[[(3,4-dimethoxyphenyl)-nitromethoxy]-hydroxymethyl]oxane-2,3,4,5-tetrol is sourced from PubChem (CID 22856144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).