(4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid

C28H34N2O8 — CID 66800361

IUPAC(4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid
SMILESCC1(C)CN[C@@H]2CCCC[C@@H]2N1.O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C10H20N2/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-10(2)7-11-8-5-3-4-6-9(8)12-10/h1-10,13-14H,(H,19,20)(H,21,22);8-9,11-12H,3-7H2,1-2H3/t13-,14-;8-,9+/m11/s1
InChIKeyJSMZNRISLPEFPP-MMGRAATJSA-N
MW526.59 g/mol
LogP2.88
Rot. Bonds7

About (4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid

(4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid (PubChem CID 66800361) has the molecular formula C28H34N2O8 and a molecular weight of 526.59 g/mol. Its IUPAC name is (4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid.

Molecular Properties

Compound Name(4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid
PubChem CID66800361
Molecular FormulaC28H34N2O8
Molecular Weight526.59 g/mol
Exact Mass526.23
IUPAC Name(4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid
SMILESCC1(C)CN[C@@H]2CCCC[C@@H]2N1.O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C10H20N2/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-10(2)7-11-8-5-3-4-6-9(8)12-10/h1-10,13-14H,(H,19,20)(H,21,22);8-9,11-12H,3-7H2,1-2H3/t13-,14-;8-,9+/m11/s1
InChIKeyJSMZNRISLPEFPP-MMGRAATJSA-N
XLogP2.88
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid?
The IUPAC name of (4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid (CID 66800361) is (4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid.
What is the SMILES notation for (4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid?
The canonical SMILES for (4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid is CC1(C)CN[C@@H]2CCCC[C@@H]2N1.O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of (4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid?
The InChIKey is JSMZNRISLPEFPP-MMGRAATJSA-N. The full InChI is InChI=1S/C18H14O8.C10H20N2/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-10(2)7-11-8-5-3-4-6-9(8)12-10/h1-10,13-14H,(H,19,20)(H,21,22);8-9,11-12H,3-7H2,1-2H3/t13-,14-;8-,9+/m11/s1.
What are the key properties of (4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid?
(4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid has a molecular weight of 526.59 g/mol, XLogP of 2.88, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid is sourced from PubChem (CID 66800361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).