(2S)-2-(4-methoxyphenyl)-6,6-dimethyl-1-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione

C21H19NO7 — CID 134832293

IUPAC(2S)-2-(4-methoxyphenyl)-6,6-dimethyl-1-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
SMILESCOc1ccc([C@@H]2C(c3ccc([N+](=O)[O-])cc3)C23C(=O)OC(C)(C)OC3=O)cc1
InChIInChI=1S/C21H19NO7/c1-20(2)28-18(23)21(19(24)29-20)16(12-4-8-14(9-5-12)22(25)26)17(21)13-6-10-15(27-3)11-7-13/h4-11,16-17H,1-3H3/t16?,17-/m1/s1
InChIKeyRVZQRFBTZZHMFD-ZYMOGRSISA-N
MW397.38 g/mol
LogP3.31
Rot. Bonds4

About (2S)-2-(4-methoxyphenyl)-6,6-dimethyl-1-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione

(2S)-2-(4-methoxyphenyl)-6,6-dimethyl-1-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione (PubChem CID 134832293) has the molecular formula C21H19NO7 and a molecular weight of 397.38 g/mol. Its IUPAC name is (2S)-2-(4-methoxyphenyl)-6,6-dimethyl-1-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione.

Molecular Properties

Compound Name(2S)-2-(4-methoxyphenyl)-6,6-dimethyl-1-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
PubChem CID134832293
Molecular FormulaC21H19NO7
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name(2S)-2-(4-methoxyphenyl)-6,6-dimethyl-1-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
SMILESCOc1ccc([C@@H]2C(c3ccc([N+](=O)[O-])cc3)C23C(=O)OC(C)(C)OC3=O)cc1
InChIInChI=1S/C21H19NO7/c1-20(2)28-18(23)21(19(24)29-20)16(12-4-8-14(9-5-12)22(25)26)17(21)13-6-10-15(27-3)11-7-13/h4-11,16-17H,1-3H3/t16?,17-/m1/s1
InChIKeyRVZQRFBTZZHMFD-ZYMOGRSISA-N
XLogP3.31
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 13416112
7-(4-methoxyphenyl)-5-methyl-1-(4-nitrophenyl)-8-oxabicyclo[3.2.1]octan-2-one
CID 101173888
2-(4-methoxyphenyl)-3-(4-nitrophenyl)-2H-azirine
CID 102257808
(4-methoxyphenyl)-(4-nitrophenyl)imino-oxidoazanium
CID 15151138
5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione
CID 11189584
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
(3S)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 6925332
(4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrrolidin-2-one
CID 11034304
1-[1-(4-methoxyphenyl)ethenyl]-4-nitrobenzene
CID 14961617
2,4-dimethoxy-1-(4-nitrophenyl)benzene
CID 59205838
(1S,2R,4S,5R)-2-(4-methoxyphenyl)-3,3-dimethyl-4-(4-nitrophenyl)tricyclo[3.3.0.02,4]oct-6-ene
CID 10089980
(4-methoxyphenyl)-[(1S,2R,3S,4R)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]heptanyl]methanone
CID 101136006

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxyphenyl)-6,6-dimethyl-1-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione?
The IUPAC name of (2S)-2-(4-methoxyphenyl)-6,6-dimethyl-1-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione (CID 134832293) is (2S)-2-(4-methoxyphenyl)-6,6-dimethyl-1-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione.
What is the SMILES notation for (2S)-2-(4-methoxyphenyl)-6,6-dimethyl-1-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione?
The canonical SMILES for (2S)-2-(4-methoxyphenyl)-6,6-dimethyl-1-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione is COc1ccc([C@@H]2C(c3ccc([N+](=O)[O-])cc3)C23C(=O)OC(C)(C)OC3=O)cc1.
What is the InChIKey of (2S)-2-(4-methoxyphenyl)-6,6-dimethyl-1-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione?
The InChIKey is RVZQRFBTZZHMFD-ZYMOGRSISA-N. The full InChI is InChI=1S/C21H19NO7/c1-20(2)28-18(23)21(19(24)29-20)16(12-4-8-14(9-5-12)22(25)26)17(21)13-6-10-15(27-3)11-7-13/h4-11,16-17H,1-3H3/t16?,17-/m1/s1.
What are the key properties of (2S)-2-(4-methoxyphenyl)-6,6-dimethyl-1-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione?
(2S)-2-(4-methoxyphenyl)-6,6-dimethyl-1-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione has a molecular weight of 397.38 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxyphenyl)-6,6-dimethyl-1-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione is sourced from PubChem (CID 134832293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).