(2S,3S,4R)-2-(dimethoxymethyl)-2-methyl-6-nitro-4-[N-(2H-tetrazol-5-ylmethyl)anilino]-3,4-dihydrochromen-3-ol

C21H24N6O6 — CID 10310593

IUPAC(2S,3S,4R)-2-(dimethoxymethyl)-2-methyl-6-nitro-4-[N-(2H-tetrazol-5-ylmethyl)anilino]-3,4-dihydrochromen-3-ol
SMILESCOC(OC)[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N(Cc2nn[nH]n2)c2ccccc2)[C@@H]1O
InChIInChI=1S/C21H24N6O6/c1-21(20(31-2)32-3)19(28)18(15-11-14(27(29)30)9-10-16(15)33-21)26(12-17-22-24-25-23-17)13-7-5-4-6-8-13/h4-11,18-20,28H,12H2,1-3H3,(H,22,23,24,25)/t18-,19+,21+/m1/s1
InChIKeyLMTHXUXOTADTPJ-DYXWJJEUSA-N
MW456.46 g/mol
LogP1.99
Rot. Bonds8

About (2S,3S,4R)-2-(dimethoxymethyl)-2-methyl-6-nitro-4-[N-(2H-tetrazol-5-ylmethyl)anilino]-3,4-dihydrochromen-3-ol

(2S,3S,4R)-2-(dimethoxymethyl)-2-methyl-6-nitro-4-[N-(2H-tetrazol-5-ylmethyl)anilino]-3,4-dihydrochromen-3-ol (PubChem CID 10310593) has the molecular formula C21H24N6O6 and a molecular weight of 456.46 g/mol. Its IUPAC name is (2S,3S,4R)-2-(dimethoxymethyl)-2-methyl-6-nitro-4-[N-(2H-tetrazol-5-ylmethyl)anilino]-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(2S,3S,4R)-2-(dimethoxymethyl)-2-methyl-6-nitro-4-[N-(2H-tetrazol-5-ylmethyl)anilino]-3,4-dihydrochromen-3-ol
PubChem CID10310593
Molecular FormulaC21H24N6O6
Molecular Weight456.46 g/mol
Exact Mass456.18
IUPAC Name(2S,3S,4R)-2-(dimethoxymethyl)-2-methyl-6-nitro-4-[N-(2H-tetrazol-5-ylmethyl)anilino]-3,4-dihydrochromen-3-ol
SMILESCOC(OC)[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N(Cc2nn[nH]n2)c2ccccc2)[C@@H]1O
InChIInChI=1S/C21H24N6O6/c1-21(20(31-2)32-3)19(28)18(15-11-14(27(29)30)9-10-16(15)33-21)26(12-17-22-24-25-23-17)13-7-5-4-6-8-13/h4-11,18-20,28H,12H2,1-3H3,(H,22,23,24,25)/t18-,19+,21+/m1/s1
InChIKeyLMTHXUXOTADTPJ-DYXWJJEUSA-N
XLogP1.99
TPSA148.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze (2S,3S,4R)-2-(dimethoxymethyl)-2-methyl-6-nitro-4-[N-(2H-tetrazol-5-ylmethyl)anilino]-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

(2R,3R,4R)-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
CID 69214840
(2S,3S,4R)-4-[4-chloro-N-[[2-(1-ethoxyethyl)tetrazol-5-yl]methyl]anilino]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
CID 69213587
(2S,3R,4S)-2-(dimethoxymethyl)-4-[4-hydroxy-2-methyl-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
CID 11755699
4-amino-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
CID 18351891
2-(dimethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 18351946
(2S,3S,4R)-6-amino-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethyl)anilino]-3,4-dihydrochromen-3-ol
CID 10391543
[1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]indol-2-yl] hydrogen carbonate
CID 68567876
methyl 3-[[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-4-hydroxybenzoate
CID 69226140
(2R,3R,4S)-2-(dimethoxymethyl)-4-(2-hydroxy-5-methoxyanilino)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
CID 69220917
(2R,3R,4S)-4-(5-bromo-2-hydroxyanilino)-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
CID 69224820
[(2S)-1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-quinolin-2-yl] methyl carbonate
CID 68566872
methyl (2S)-1-[(2S,3S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2,3-dihydroindole-2-carboxylate
CID 10139296

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2-(dimethoxymethyl)-2-methyl-6-nitro-4-[N-(2H-tetrazol-5-ylmethyl)anilino]-3,4-dihydrochromen-3-ol?
The IUPAC name of (2S,3S,4R)-2-(dimethoxymethyl)-2-methyl-6-nitro-4-[N-(2H-tetrazol-5-ylmethyl)anilino]-3,4-dihydrochromen-3-ol (CID 10310593) is (2S,3S,4R)-2-(dimethoxymethyl)-2-methyl-6-nitro-4-[N-(2H-tetrazol-5-ylmethyl)anilino]-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (2S,3S,4R)-2-(dimethoxymethyl)-2-methyl-6-nitro-4-[N-(2H-tetrazol-5-ylmethyl)anilino]-3,4-dihydrochromen-3-ol?
The canonical SMILES for (2S,3S,4R)-2-(dimethoxymethyl)-2-methyl-6-nitro-4-[N-(2H-tetrazol-5-ylmethyl)anilino]-3,4-dihydrochromen-3-ol is COC(OC)[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N(Cc2nn[nH]n2)c2ccccc2)[C@@H]1O.
What is the InChIKey of (2S,3S,4R)-2-(dimethoxymethyl)-2-methyl-6-nitro-4-[N-(2H-tetrazol-5-ylmethyl)anilino]-3,4-dihydrochromen-3-ol?
The InChIKey is LMTHXUXOTADTPJ-DYXWJJEUSA-N. The full InChI is InChI=1S/C21H24N6O6/c1-21(20(31-2)32-3)19(28)18(15-11-14(27(29)30)9-10-16(15)33-21)26(12-17-22-24-25-23-17)13-7-5-4-6-8-13/h4-11,18-20,28H,12H2,1-3H3,(H,22,23,24,25)/t18-,19+,21+/m1/s1.
What are the key properties of (2S,3S,4R)-2-(dimethoxymethyl)-2-methyl-6-nitro-4-[N-(2H-tetrazol-5-ylmethyl)anilino]-3,4-dihydrochromen-3-ol?
(2S,3S,4R)-2-(dimethoxymethyl)-2-methyl-6-nitro-4-[N-(2H-tetrazol-5-ylmethyl)anilino]-3,4-dihydrochromen-3-ol has a molecular weight of 456.46 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-(dimethoxymethyl)-2-methyl-6-nitro-4-[N-(2H-tetrazol-5-ylmethyl)anilino]-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 10310593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).