methyl 3-[[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-4-hydroxybenzoate

C21H24N2O9 — CID 69226140

IUPACmethyl 3-[[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(N[C@H]2c3cc([N+](=O)[O-])ccc3O[C@@](C)(C(OC)OC)[C@@H]2O)c1
InChIInChI=1S/C21H24N2O9/c1-21(20(30-3)31-4)18(25)17(13-10-12(23(27)28)6-8-16(13)32-21)22-14-9-11(19(26)29-2)5-7-15(14)24/h5-10,17-18,20,22,24-25H,1-4H3/t17-,18+,21+/m0/s1
InChIKeyLDMDSPYWMBCBFM-WAOWUJCRSA-N
MW448.43 g/mol
LogP2.37
Rot. Bonds7

About methyl 3-[[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-4-hydroxybenzoate

methyl 3-[[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-4-hydroxybenzoate (PubChem CID 69226140) has the molecular formula C21H24N2O9 and a molecular weight of 448.43 g/mol. Its IUPAC name is methyl 3-[[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-4-hydroxybenzoate
PubChem CID69226140
Molecular FormulaC21H24N2O9
Molecular Weight448.43 g/mol
Exact Mass448.15
IUPAC Namemethyl 3-[[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(N[C@H]2c3cc([N+](=O)[O-])ccc3O[C@@](C)(C(OC)OC)[C@@H]2O)c1
InChIInChI=1S/C21H24N2O9/c1-21(20(30-3)31-4)18(25)17(13-10-12(23(27)28)6-8-16(13)32-21)22-14-9-11(19(26)29-2)5-7-15(14)24/h5-10,17-18,20,22,24-25H,1-4H3/t17-,18+,21+/m0/s1
InChIKeyLDMDSPYWMBCBFM-WAOWUJCRSA-N
XLogP2.37
TPSA149.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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)-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
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
[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 (2S)-1-[(2S,3S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2,3-dihydroindole-2-carboxylate
CID 10139296
[(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
[(2R)-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 68566867
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
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
[(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
(3R,4S)-4-(2-aminoanilino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 91574773

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-4-hydroxybenzoate?
The IUPAC name of methyl 3-[[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-4-hydroxybenzoate (CID 69226140) is methyl 3-[[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-4-hydroxybenzoate.
What is the SMILES notation for methyl 3-[[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-4-hydroxybenzoate?
The canonical SMILES for methyl 3-[[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-4-hydroxybenzoate is COC(=O)c1ccc(O)c(N[C@H]2c3cc([N+](=O)[O-])ccc3O[C@@](C)(C(OC)OC)[C@@H]2O)c1.
What is the InChIKey of methyl 3-[[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-4-hydroxybenzoate?
The InChIKey is LDMDSPYWMBCBFM-WAOWUJCRSA-N. The full InChI is InChI=1S/C21H24N2O9/c1-21(20(30-3)31-4)18(25)17(13-10-12(23(27)28)6-8-16(13)32-21)22-14-9-11(19(26)29-2)5-7-15(14)24/h5-10,17-18,20,22,24-25H,1-4H3/t17-,18+,21+/m0/s1.
What are the key properties of methyl 3-[[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-4-hydroxybenzoate?
methyl 3-[[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-4-hydroxybenzoate has a molecular weight of 448.43 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-4-hydroxybenzoate is sourced from PubChem (CID 69226140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).