(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(1R,2S,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate

C21H23NO7 — CID 7773700

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(1R,2S,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
SMILESCc1cc2oc(=O)cc(COC(=O)C[C@H]3C(=O)C[C@@H](C)[C@@H]3C[N+](=O)[O-])c2cc1C
InChIInChI=1S/C21H23NO7/c1-11-4-15-14(7-21(25)29-19(15)6-12(11)2)10-28-20(24)8-16-17(9-22(26)27)13(3)5-18(16)23/h4,6-7,13,16-17H,5,8-10H2,1-3H3/t13-,16-,17+/m1/s1
InChIKeyYEHHYXLJRYMASK-XYPHTWIQSA-N
MW401.42 g/mol
LogP2.96
Rot. Bonds6

About (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(1R,2S,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate

(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(1R,2S,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (PubChem CID 7773700) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(1R,2S,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(1R,2S,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
PubChem CID7773700
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(1R,2S,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
SMILESCc1cc2oc(=O)cc(COC(=O)C[C@H]3C(=O)C[C@@H](C)[C@@H]3C[N+](=O)[O-])c2cc1C
InChIInChI=1S/C21H23NO7/c1-11-4-15-14(7-21(25)29-19(15)6-12(11)2)10-28-20(24)8-16-17(9-22(26)27)13(3)5-18(16)23/h4,6-7,13,16-17H,5,8-10H2,1-3H3/t13-,16-,17+/m1/s1
InChIKeyYEHHYXLJRYMASK-XYPHTWIQSA-N
XLogP2.96
TPSA116.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915335
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 7774090
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915273
[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11923768
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenyl)acetate
CID 8527160
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915261
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 8971320
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11928518
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 7774163
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 7773965
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate
CID 7795348
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602836

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(1R,2S,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(1R,2S,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (CID 7773700) is (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(1R,2S,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(1R,2S,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(1R,2S,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate is Cc1cc2oc(=O)cc(COC(=O)C[C@H]3C(=O)C[C@@H](C)[C@@H]3C[N+](=O)[O-])c2cc1C.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(1R,2S,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The InChIKey is YEHHYXLJRYMASK-XYPHTWIQSA-N. The full InChI is InChI=1S/C21H23NO7/c1-11-4-15-14(7-21(25)29-19(15)6-12(11)2)10-28-20(24)8-16-17(9-22(26)27)13(3)5-18(16)23/h4,6-7,13,16-17H,5,8-10H2,1-3H3/t13-,16-,17+/m1/s1.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(1R,2S,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(1R,2S,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate has a molecular weight of 401.42 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(1R,2S,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate is sourced from PubChem (CID 7773700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).