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

C28H34N2O8 — CID 66800360

IUPAC(4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid
SMILESCC1(C)CN[C@@H]2CCCC[C@@H]2N1.O=C(O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C18H14O8.C10H20N2/c19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12;1-10(2)7-11-8-5-3-4-6-9(8)12-10/h1-10,25-26H,(H,21,22)(H,23,24);8-9,11-12H,3-7H2,1-2H3/t;8-,9+/m.1/s1
InChIKeyMBMFVYHHGBIXPI-LCYCHOAZSA-N
MW526.59 g/mol
LogP1.65
Rot. Bonds7

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

(4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid (PubChem CID 66800360) 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;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name(4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid
PubChem CID66800360
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;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid
SMILESCC1(C)CN[C@@H]2CCCC[C@@H]2N1.O=C(O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C18H14O8.C10H20N2/c19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12;1-10(2)7-11-8-5-3-4-6-9(8)12-10/h1-10,25-26H,(H,21,22)(H,23,24);8-9,11-12H,3-7H2,1-2H3/t;8-,9+/m.1/s1
InChIKeyMBMFVYHHGBIXPI-LCYCHOAZSA-N
XLogP1.65
TPSA173.26 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 51.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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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;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid?
The IUPAC name of (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) is (4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for (4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid?
The canonical SMILES for (4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid is CC1(C)CN[C@@H]2CCCC[C@@H]2N1.O=C(O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of (4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid?
The InChIKey is MBMFVYHHGBIXPI-LCYCHOAZSA-N. The full InChI is InChI=1S/C18H14O8.C10H20N2/c19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12;1-10(2)7-11-8-5-3-4-6-9(8)12-10/h1-10,25-26H,(H,21,22)(H,23,24);8-9,11-12H,3-7H2,1-2H3/t;8-,9+/m.1/s1.
What are the key properties of (4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid?
(4aS,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid has a molecular weight of 526.59 g/mol, XLogP of 1.65, 7 rotatable bonds, 6 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;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 66800360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).