[1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]indol-2-yl] hydrogen carbonate

C22H22N2O9 — CID 68567876

IUPAC[1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]indol-2-yl] hydrogen carbonate
SMILESCOC(OC)[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](n2c(OC(=O)O)cc3ccccc32)[C@@H]1O
InChIInChI=1S/C22H22N2O9/c1-22(20(30-2)31-3)19(25)18(14-11-13(24(28)29)8-9-16(14)33-22)23-15-7-5-4-6-12(15)10-17(23)32-21(26)27/h4-11,18-20,25H,1-3H3,(H,26,27)/t18-,19+,22+/m1/s1
InChIKeyBTGOGEONARQOFV-DXIQSLLYSA-N
MW458.42 g/mol
LogP3.33
Rot. Bonds6

About [1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]indol-2-yl] hydrogen carbonate

[1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]indol-2-yl] hydrogen carbonate (PubChem CID 68567876) has the molecular formula C22H22N2O9 and a molecular weight of 458.42 g/mol. Its IUPAC name is [1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]indol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]indol-2-yl] hydrogen carbonate
PubChem CID68567876
Molecular FormulaC22H22N2O9
Molecular Weight458.42 g/mol
Exact Mass458.13
IUPAC Name[1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]indol-2-yl] hydrogen carbonate
SMILESCOC(OC)[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](n2c(OC(=O)O)cc3ccccc32)[C@@H]1O
InChIInChI=1S/C22H22N2O9/c1-22(20(30-2)31-3)19(25)18(14-11-13(24(28)29)8-9-16(14)33-22)23-15-7-5-4-6-12(15)10-17(23)32-21(26)27/h4-11,18-20,25H,1-3H3,(H,26,27)/t18-,19+,22+/m1/s1
InChIKeyBTGOGEONARQOFV-DXIQSLLYSA-N
XLogP3.33
TPSA142.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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
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
[(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
4-amino-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
CID 18351891
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,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
3-[(2R,3R,4R)-2-(diethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione
CID 11178655
[(2S,3R,4S)-4-[2-(cyanoamino)benzimidazol-1-yl]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-yl] acetate
CID 11409034
2-(dimethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 18351946
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

Frequently Asked Questions

What is the IUPAC name of [1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]indol-2-yl] hydrogen carbonate?
The IUPAC name of [1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]indol-2-yl] hydrogen carbonate (CID 68567876) is [1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]indol-2-yl] hydrogen carbonate.
What is the SMILES notation for [1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]indol-2-yl] hydrogen carbonate?
The canonical SMILES for [1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]indol-2-yl] hydrogen carbonate is COC(OC)[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](n2c(OC(=O)O)cc3ccccc32)[C@@H]1O.
What is the InChIKey of [1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]indol-2-yl] hydrogen carbonate?
The InChIKey is BTGOGEONARQOFV-DXIQSLLYSA-N. The full InChI is InChI=1S/C22H22N2O9/c1-22(20(30-2)31-3)19(25)18(14-11-13(24(28)29)8-9-16(14)33-22)23-15-7-5-4-6-12(15)10-17(23)32-21(26)27/h4-11,18-20,25H,1-3H3,(H,26,27)/t18-,19+,22+/m1/s1.
What are the key properties of [1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]indol-2-yl] hydrogen carbonate?
[1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]indol-2-yl] hydrogen carbonate has a molecular weight of 458.42 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 68567876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).