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

C28H34N2O8 — CID 66800224

IUPAC(4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;(2S,3S)-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+/m00/s1
InChIKeyJSMZNRISLPEFPP-VBDBEPGBSA-N
MW526.59 g/mol
LogP2.88
Rot. Bonds7

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

(4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;(2S,3S)-2,3-dibenzoyloxybutanedioic acid (PubChem CID 66800224) has the molecular formula C28H34N2O8 and a molecular weight of 526.59 g/mol. Its IUPAC name is (4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;(2S,3S)-2,3-dibenzoyloxybutanedioic acid.

Molecular Properties

Compound Name(4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;(2S,3S)-2,3-dibenzoyloxybutanedioic acid
PubChem CID66800224
Molecular FormulaC28H34N2O8
Molecular Weight526.59 g/mol
Exact Mass526.23
IUPAC Name(4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;(2S,3S)-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+/m00/s1
InChIKeyJSMZNRISLPEFPP-VBDBEPGBSA-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 (4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;(2S,3S)-2,3-dibenzoyloxybutanedioic acid with MolForge

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Related Compounds

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CID 3039910
4-Piperidinol, 1-(2-(diethylamino)ethyl)-2,5-dimethyl-, benzoate, ditartrate, (D)-
CID 3039916
(3R,4R)-1-Benzyl-N,4-dimethylpiperidin-3-amine, hemi((2R,3R)-2,3-bis((4-methylbenzoyl)oxy)succinate)
CID 67295176
Triethylammonium (2R,3R)-2,3-bis(benzoyloxy)-3-carboxypropanoate
CID 139083245
dimethyl-[(2S)-1-oxo-1-phenylpropan-2-yl]azanium;(2S,3S)-4-hydroxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoate
CID 139192229
rac Fenfluramine Di-O-benzoyl-L-tartaric Acid
CID 131668136
(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3R)-N-[(1S)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 15616362
(1R,3S)-3-(Aminomethyl)-3,5,5-trimethylcyclohexan-1-amine (2R,3R)-2,3-bis(benzoyloxy)succinate
CID 16095454
(R)-3-(tert-Butoxymethyl)piperazin-2-one (2R,3R)-2,3-bis((4-methylbenzoyl)oxy)succinate
CID 66660501
(4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid
CID 66800229
(4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid
CID 66800360
(4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid
CID 66800361

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;(2S,3S)-2,3-dibenzoyloxybutanedioic acid?
The IUPAC name of (4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;(2S,3S)-2,3-dibenzoyloxybutanedioic acid (CID 66800224) is (4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;(2S,3S)-2,3-dibenzoyloxybutanedioic acid.
What is the SMILES notation for (4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;(2S,3S)-2,3-dibenzoyloxybutanedioic acid?
The canonical SMILES for (4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;(2S,3S)-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 (4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;(2S,3S)-2,3-dibenzoyloxybutanedioic acid?
The InChIKey is JSMZNRISLPEFPP-VBDBEPGBSA-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+/m00/s1.
What are the key properties of (4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;(2S,3S)-2,3-dibenzoyloxybutanedioic acid?
(4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;(2S,3S)-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 (4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;(2S,3S)-2,3-dibenzoyloxybutanedioic acid is sourced from PubChem (CID 66800224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).