(3S,4R)-4-amino-2-(dimethoxymethyl)-2-methyl-8-nitro-3,4-dihydrochromen-3-ol

C13H18N2O6 — CID 70239796

IUPAC(3S,4R)-4-amino-2-(dimethoxymethyl)-2-methyl-8-nitro-3,4-dihydrochromen-3-ol
SMILESCOC(OC)C1(C)Oc2c(cccc2[N+](=O)[O-])[C@@H](N)[C@@H]1O
InChIInChI=1S/C13H18N2O6/c1-13(12(19-2)20-3)11(16)9(14)7-5-4-6-8(15(17)18)10(7)21-13/h4-6,9,11-12,16H,14H2,1-3H3/t9-,11+,13?/m1/s1
InChIKeyIGIXIWNOHFULGT-PPHWZAGGSA-N
MW298.30 g/mol
LogP0.73
Rot. Bonds4

About (3S,4R)-4-amino-2-(dimethoxymethyl)-2-methyl-8-nitro-3,4-dihydrochromen-3-ol

(3S,4R)-4-amino-2-(dimethoxymethyl)-2-methyl-8-nitro-3,4-dihydrochromen-3-ol (PubChem CID 70239796) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is (3S,4R)-4-amino-2-(dimethoxymethyl)-2-methyl-8-nitro-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-amino-2-(dimethoxymethyl)-2-methyl-8-nitro-3,4-dihydrochromen-3-ol
PubChem CID70239796
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name(3S,4R)-4-amino-2-(dimethoxymethyl)-2-methyl-8-nitro-3,4-dihydrochromen-3-ol
SMILESCOC(OC)C1(C)Oc2c(cccc2[N+](=O)[O-])[C@@H](N)[C@@H]1O
InChIInChI=1S/C13H18N2O6/c1-13(12(19-2)20-3)11(16)9(14)7-5-4-6-8(15(17)18)10(7)21-13/h4-6,9,11-12,16H,14H2,1-3H3/t9-,11+,13?/m1/s1
InChIKeyIGIXIWNOHFULGT-PPHWZAGGSA-N
XLogP0.73
TPSA117.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-amino-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
CID 18351891
3-bromo-2,2-dimethyl-7-nitro-3H-1-benzofuran
CID 22404724
(3R)-7-nitro-2,3-dihydro-1-benzofuran-3-amine
CID 130686465
7-nitro-2,3-dihydro-1-benzofuran-3-amine
CID 55294579
(3R,4S)-4-amino-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol
CID 54090204
2-(dimethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 18351946
4',7'-dimethoxy-1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]
CID 19084109
2,2-dimethyl-3-(2-nitrophenyl)cyclobutan-1-amine
CID 81414944
(3S,4R)-4-amino-2,2-bis(methoxymethyl)-6-nitro-3,4-dihydrochromen-3-ol
CID 10637786
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 10914985
ethane;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 174816441
(2S,3S,4R)-2-(dimethoxymethyl)-2-methyl-6-nitro-4-[N-(2H-tetrazol-5-ylmethyl)anilino]-3,4-dihydrochromen-3-ol
CID 10310593

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-amino-2-(dimethoxymethyl)-2-methyl-8-nitro-3,4-dihydrochromen-3-ol?
The IUPAC name of (3S,4R)-4-amino-2-(dimethoxymethyl)-2-methyl-8-nitro-3,4-dihydrochromen-3-ol (CID 70239796) is (3S,4R)-4-amino-2-(dimethoxymethyl)-2-methyl-8-nitro-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (3S,4R)-4-amino-2-(dimethoxymethyl)-2-methyl-8-nitro-3,4-dihydrochromen-3-ol?
The canonical SMILES for (3S,4R)-4-amino-2-(dimethoxymethyl)-2-methyl-8-nitro-3,4-dihydrochromen-3-ol is COC(OC)C1(C)Oc2c(cccc2[N+](=O)[O-])[C@@H](N)[C@@H]1O.
What is the InChIKey of (3S,4R)-4-amino-2-(dimethoxymethyl)-2-methyl-8-nitro-3,4-dihydrochromen-3-ol?
The InChIKey is IGIXIWNOHFULGT-PPHWZAGGSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-13(12(19-2)20-3)11(16)9(14)7-5-4-6-8(15(17)18)10(7)21-13/h4-6,9,11-12,16H,14H2,1-3H3/t9-,11+,13?/m1/s1.
What are the key properties of (3S,4R)-4-amino-2-(dimethoxymethyl)-2-methyl-8-nitro-3,4-dihydrochromen-3-ol?
(3S,4R)-4-amino-2-(dimethoxymethyl)-2-methyl-8-nitro-3,4-dihydrochromen-3-ol has a molecular weight of 298.30 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-amino-2-(dimethoxymethyl)-2-methyl-8-nitro-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 70239796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).