(2R,3R,4S)-2-(dimethoxymethyl)-4-(2-hydroxy-5-methoxyanilino)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol

C20H24N2O8 — CID 69220917

IUPAC(2R,3R,4S)-2-(dimethoxymethyl)-4-(2-hydroxy-5-methoxyanilino)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
SMILESCOc1ccc(O)c(N[C@H]2c3cc([N+](=O)[O-])ccc3O[C@@](C)(C(OC)OC)[C@@H]2O)c1
InChIInChI=1S/C20H24N2O8/c1-20(19(28-3)29-4)18(24)17(21-14-10-12(27-2)6-7-15(14)23)13-9-11(22(25)26)5-8-16(13)30-20/h5-10,17-19,21,23-24H,1-4H3/t17-,18+,20+/m0/s1
InChIKeyPXRYOCKRDFYEDV-NLWGTHIKSA-N
MW420.42 g/mol
LogP2.59
Rot. Bonds7

About (2R,3R,4S)-2-(dimethoxymethyl)-4-(2-hydroxy-5-methoxyanilino)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol

(2R,3R,4S)-2-(dimethoxymethyl)-4-(2-hydroxy-5-methoxyanilino)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol (PubChem CID 69220917) has the molecular formula C20H24N2O8 and a molecular weight of 420.42 g/mol. Its IUPAC name is (2R,3R,4S)-2-(dimethoxymethyl)-4-(2-hydroxy-5-methoxyanilino)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(2R,3R,4S)-2-(dimethoxymethyl)-4-(2-hydroxy-5-methoxyanilino)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
PubChem CID69220917
Molecular FormulaC20H24N2O8
Molecular Weight420.42 g/mol
Exact Mass420.15
IUPAC Name(2R,3R,4S)-2-(dimethoxymethyl)-4-(2-hydroxy-5-methoxyanilino)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
SMILESCOc1ccc(O)c(N[C@H]2c3cc([N+](=O)[O-])ccc3O[C@@](C)(C(OC)OC)[C@@H]2O)c1
InChIInChI=1S/C20H24N2O8/c1-20(19(28-3)29-4)18(24)17(21-14-10-12(27-2)6-7-15(14)23)13-9-11(22(25)26)5-8-16(13)30-20/h5-10,17-19,21,23-24H,1-4H3/t17-,18+,20+/m0/s1
InChIKeyPXRYOCKRDFYEDV-NLWGTHIKSA-N
XLogP2.59
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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

(2R,3R,4S)-4-(5-bromo-2-hydroxyanilino)-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
CID 69224820
methyl 3-[[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-4-hydroxybenzoate
CID 69226140
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
propyl (2R)-1-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methoxy-2,3-dihydroindole-2-carboxylate
CID 10142566
3-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methyl-1,3-benzoxazole-2-thione
CID 87740700
[1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]indol-2-yl] hydrogen carbonate
CID 68567876
3-[(2R,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-6-fluoro-1,3-benzoxazole-2-thione
CID 11374344
2-(2,4-dinitroanilino)-4-methoxyphenol
CID 86702715
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
(3R,4S)-4-(2-aminoanilino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 91574773
[(2S)-1-[(2S,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2,3-dihydroindol-2-yl] methyl carbonate
CID 68568283

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-(dimethoxymethyl)-4-(2-hydroxy-5-methoxyanilino)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol?
The IUPAC name of (2R,3R,4S)-2-(dimethoxymethyl)-4-(2-hydroxy-5-methoxyanilino)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol (CID 69220917) is (2R,3R,4S)-2-(dimethoxymethyl)-4-(2-hydroxy-5-methoxyanilino)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (2R,3R,4S)-2-(dimethoxymethyl)-4-(2-hydroxy-5-methoxyanilino)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol?
The canonical SMILES for (2R,3R,4S)-2-(dimethoxymethyl)-4-(2-hydroxy-5-methoxyanilino)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol is COc1ccc(O)c(N[C@H]2c3cc([N+](=O)[O-])ccc3O[C@@](C)(C(OC)OC)[C@@H]2O)c1.
What is the InChIKey of (2R,3R,4S)-2-(dimethoxymethyl)-4-(2-hydroxy-5-methoxyanilino)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol?
The InChIKey is PXRYOCKRDFYEDV-NLWGTHIKSA-N. The full InChI is InChI=1S/C20H24N2O8/c1-20(19(28-3)29-4)18(24)17(21-14-10-12(27-2)6-7-15(14)23)13-9-11(22(25)26)5-8-16(13)30-20/h5-10,17-19,21,23-24H,1-4H3/t17-,18+,20+/m0/s1.
What are the key properties of (2R,3R,4S)-2-(dimethoxymethyl)-4-(2-hydroxy-5-methoxyanilino)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol?
(2R,3R,4S)-2-(dimethoxymethyl)-4-(2-hydroxy-5-methoxyanilino)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol has a molecular weight of 420.42 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-(dimethoxymethyl)-4-(2-hydroxy-5-methoxyanilino)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 69220917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).