(3S,4R)-4-amino-2,2-bis(methoxymethyl)-6-nitro-3,4-dihydrochromen-3-ol

C13H18N2O6 — CID 10637786

IUPAC(3S,4R)-4-amino-2,2-bis(methoxymethyl)-6-nitro-3,4-dihydrochromen-3-ol
SMILESCOCC1(COC)Oc2ccc([N+](=O)[O-])cc2[C@@H](N)[C@@H]1O
InChIInChI=1S/C13H18N2O6/c1-19-6-13(7-20-2)12(16)11(14)9-5-8(15(17)18)3-4-10(9)21-13/h3-5,11-12,16H,6-7,14H2,1-2H3/t11-,12+/m1/s1
InChIKeyVFPQJMLPPNFUGY-NEPJUHHUSA-N
MW298.30 g/mol
LogP0.38
Rot. Bonds5

About (3S,4R)-4-amino-2,2-bis(methoxymethyl)-6-nitro-3,4-dihydrochromen-3-ol

(3S,4R)-4-amino-2,2-bis(methoxymethyl)-6-nitro-3,4-dihydrochromen-3-ol (PubChem CID 10637786) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is (3S,4R)-4-amino-2,2-bis(methoxymethyl)-6-nitro-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-amino-2,2-bis(methoxymethyl)-6-nitro-3,4-dihydrochromen-3-ol
PubChem CID10637786
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name(3S,4R)-4-amino-2,2-bis(methoxymethyl)-6-nitro-3,4-dihydrochromen-3-ol
SMILESCOCC1(COC)Oc2ccc([N+](=O)[O-])cc2[C@@H](N)[C@@H]1O
InChIInChI=1S/C13H18N2O6/c1-19-6-13(7-20-2)12(16)11(14)9-5-8(15(17)18)3-4-10(9)21-13/h3-5,11-12,16H,6-7,14H2,1-2H3/t11-,12+/m1/s1
InChIKeyVFPQJMLPPNFUGY-NEPJUHHUSA-N
XLogP0.38
TPSA117.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,4R)-4-amino-2,2-bis(methoxymethyl)-6-nitro-3,4-dihydrochromen-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
CID 18351891
(3R,4S)-4-amino-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol
CID 54090204
(1aR,2R,7bR)-2-(methoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 87740902
3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide
CID 19939968
4-[[3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]oxy]-1H-pyridin-2-one
CID 19888561
(3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 54363446
(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol
CID 54298060
2,2-bis(methoxymethyl)-6-nitrochromen-3-ol
CID 142629975
2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid
CID 66929592
(1aR,2R,7bR)-2-(diethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 87740235
2-(dimethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 18351946
2,2-dibutyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 19982682

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-amino-2,2-bis(methoxymethyl)-6-nitro-3,4-dihydrochromen-3-ol?
The IUPAC name of (3S,4R)-4-amino-2,2-bis(methoxymethyl)-6-nitro-3,4-dihydrochromen-3-ol (CID 10637786) is (3S,4R)-4-amino-2,2-bis(methoxymethyl)-6-nitro-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (3S,4R)-4-amino-2,2-bis(methoxymethyl)-6-nitro-3,4-dihydrochromen-3-ol?
The canonical SMILES for (3S,4R)-4-amino-2,2-bis(methoxymethyl)-6-nitro-3,4-dihydrochromen-3-ol is COCC1(COC)Oc2ccc([N+](=O)[O-])cc2[C@@H](N)[C@@H]1O.
What is the InChIKey of (3S,4R)-4-amino-2,2-bis(methoxymethyl)-6-nitro-3,4-dihydrochromen-3-ol?
The InChIKey is VFPQJMLPPNFUGY-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-19-6-13(7-20-2)12(16)11(14)9-5-8(15(17)18)3-4-10(9)21-13/h3-5,11-12,16H,6-7,14H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (3S,4R)-4-amino-2,2-bis(methoxymethyl)-6-nitro-3,4-dihydrochromen-3-ol?
(3S,4R)-4-amino-2,2-bis(methoxymethyl)-6-nitro-3,4-dihydrochromen-3-ol has a molecular weight of 298.30 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-amino-2,2-bis(methoxymethyl)-6-nitro-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 10637786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).