(5S,7S,9R)-7,9-bis(2-nitrophenyl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one

C19H14N2O8 — CID 102347577

IUPAC(5S,7S,9R)-7,9-bis(2-nitrophenyl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one
SMILESO=C1C=C[C@]2(C[C@@H](c3ccccc3[N+](=O)[O-])O[C@@H](c3ccccc3[N+](=O)[O-])O2)O1
InChIInChI=1S/C19H14N2O8/c22-17-9-10-19(28-17)11-16(12-5-1-3-7-14(12)20(23)24)27-18(29-19)13-6-2-4-8-15(13)21(25)26/h1-10,16,18H,11H2/t16-,18+,19-/m0/s1
InChIKeyALPGUGLSXDHKPR-UHOSZYNNSA-N
MW398.33 g/mol
LogP3.49
Rot. Bonds4

About (5S,7S,9R)-7,9-bis(2-nitrophenyl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one

(5S,7S,9R)-7,9-bis(2-nitrophenyl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one (PubChem CID 102347577) has the molecular formula C19H14N2O8 and a molecular weight of 398.33 g/mol. Its IUPAC name is (5S,7S,9R)-7,9-bis(2-nitrophenyl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name(5S,7S,9R)-7,9-bis(2-nitrophenyl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one
PubChem CID102347577
Molecular FormulaC19H14N2O8
Molecular Weight398.33 g/mol
Exact Mass398.08
IUPAC Name(5S,7S,9R)-7,9-bis(2-nitrophenyl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one
SMILESO=C1C=C[C@]2(C[C@@H](c3ccccc3[N+](=O)[O-])O[C@@H](c3ccccc3[N+](=O)[O-])O2)O1
InChIInChI=1S/C19H14N2O8/c22-17-9-10-19(28-17)11-16(12-5-1-3-7-14(12)20(23)24)27-18(29-19)13-6-2-4-8-15(13)21(25)26/h1-10,16,18H,11H2/t16-,18+,19-/m0/s1
InChIKeyALPGUGLSXDHKPR-UHOSZYNNSA-N
XLogP3.49
TPSA131.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5R,7R,9S)-7,9-bis(2-nitrophenyl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one
CID 102347578
(5S,7S,9R)-7,9-bis(1-nitronaphthalen-2-yl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one
CID 118708730
2-(2-nitrophenyl)-1,3-dioxane-4,6-dione
CID 166773370
3-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 175793938
4-fluoro-2-(2-nitrophenyl)oxane
CID 153397321
5,7-dimethyl-2-(2-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 829298
5-(2-nitrophenyl)-1,3-oxazolidine-2,4-dione;hydrochloride
CID 162329662
azanide;1,2-dinitrobenzene;platinum
CID 158959684
6-(2-nitrophenyl)-1,3-diazinane-2,4-dione
CID 3883733
3,3-dimethyl-2-(2-nitrophenyl)-1,3-oxazolidin-3-ium
CID 19887721
(4S)-4-(2-nitrophenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 171183708
(2S,3R)-3-(2-nitrophenyl)oxirane-2-carboxamide
CID 125497488

Frequently Asked Questions

What is the IUPAC name of (5S,7S,9R)-7,9-bis(2-nitrophenyl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of (5S,7S,9R)-7,9-bis(2-nitrophenyl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one (CID 102347577) is (5S,7S,9R)-7,9-bis(2-nitrophenyl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for (5S,7S,9R)-7,9-bis(2-nitrophenyl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for (5S,7S,9R)-7,9-bis(2-nitrophenyl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one is O=C1C=C[C@]2(C[C@@H](c3ccccc3[N+](=O)[O-])O[C@@H](c3ccccc3[N+](=O)[O-])O2)O1.
What is the InChIKey of (5S,7S,9R)-7,9-bis(2-nitrophenyl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one?
The InChIKey is ALPGUGLSXDHKPR-UHOSZYNNSA-N. The full InChI is InChI=1S/C19H14N2O8/c22-17-9-10-19(28-17)11-16(12-5-1-3-7-14(12)20(23)24)27-18(29-19)13-6-2-4-8-15(13)21(25)26/h1-10,16,18H,11H2/t16-,18+,19-/m0/s1.
What are the key properties of (5S,7S,9R)-7,9-bis(2-nitrophenyl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one?
(5S,7S,9R)-7,9-bis(2-nitrophenyl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one has a molecular weight of 398.33 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S,9R)-7,9-bis(2-nitrophenyl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 102347577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).