[(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

C23H26N2O9 — CID 68566867

IUPAC[(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
SMILESCOC(=O)O[C@@H]1Cc2ccccc2N1[C@H]1c2cc([N+](=O)[O-])ccc2O[C@](C)(C(OC)OC)[C@@H]1O
InChIInChI=1S/C23H26N2O9/c1-23(21(30-2)31-3)20(26)19(15-12-14(25(28)29)9-10-17(15)34-23)24-16-8-6-5-7-13(16)11-18(24)33-22(27)32-4/h5-10,12,18-21,26H,11H2,1-4H3/t18-,19+,20-,23+/m1/s1
InChIKeyYVNLWPPJWGBDEK-AWWSKVOZSA-N
MW474.47 g/mol
LogP2.94
Rot. Bonds6

About [(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

[(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 (PubChem CID 68566867) has the molecular formula C23H26N2O9 and a molecular weight of 474.47 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID68566867
Molecular FormulaC23H26N2O9
Molecular Weight474.47 g/mol
Exact Mass474.16
IUPAC Name[(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
SMILESCOC(=O)O[C@@H]1Cc2ccccc2N1[C@H]1c2cc([N+](=O)[O-])ccc2O[C@](C)(C(OC)OC)[C@@H]1O
InChIInChI=1S/C23H26N2O9/c1-23(21(30-2)31-3)20(26)19(15-12-14(25(28)29)9-10-17(15)34-23)24-16-8-6-5-7-13(16)11-18(24)33-22(27)32-4/h5-10,12,18-21,26H,11H2,1-4H3/t18-,19+,20-,23+/m1/s1
InChIKeyYVNLWPPJWGBDEK-AWWSKVOZSA-N
XLogP2.94
TPSA129.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 52.94
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COC(=O)O[C@@H]1Cc2ccccc2N1[C@H]1c2cc([N+](=O)[O-])ccc2O[C@](C)(C(OC)OC)[C@@H]1O.
What is the InChIKey of [(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?
The InChIKey is YVNLWPPJWGBDEK-AWWSKVOZSA-N. The full InChI is InChI=1S/C23H26N2O9/c1-23(21(30-2)31-3)20(26)19(15-12-14(25(28)29)9-10-17(15)34-23)24-16-8-6-5-7-13(16)11-18(24)33-22(27)32-4/h5-10,12,18-21,26H,11H2,1-4H3/t18-,19+,20-,23+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 474.47 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 68566867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).