bis[(4aS,8aR)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl] 2,3-dibenzoyl-2,3-dihydroxybutanedioate

C38H50N4O8 — CID 66800362

IUPACbis[(4aS,8aR)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl] 2,3-dibenzoyl-2,3-dihydroxybutanedioate
SMILESCC1(C)CN[C@H]2CCCC[C@H]2N1OC(=O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)ON1[C@@H]2CCCC[C@@H]2NCC1(C)C)C(=O)c1ccccc1
InChIInChI=1S/C38H50N4O8/c1-35(2)23-39-27-19-11-13-21-29(27)41(35)49-33(45)37(47,31(43)25-15-7-5-8-16-25)38(48,32(44)26-17-9-6-10-18-26)34(46)50-42-30-22-14-12-20-28(30)40-24-36(42,3)4/h5-10,15-18,27-30,39-40,47-48H,11-14,19-24H2,1-4H3/t27-,28-,29+,30+,37?,38?/m0/s1
InChIKeyMSYCOKSDDHQZFW-KHARHWRCSA-N
MW690.84 g/mol
LogP3.12
Rot. Bonds9

About bis[(4aS,8aR)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl] 2,3-dibenzoyl-2,3-dihydroxybutanedioate

bis[(4aS,8aR)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl] 2,3-dibenzoyl-2,3-dihydroxybutanedioate (PubChem CID 66800362) has the molecular formula C38H50N4O8 and a molecular weight of 690.84 g/mol. Its IUPAC name is bis[(4aS,8aR)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl] 2,3-dibenzoyl-2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namebis[(4aS,8aR)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl] 2,3-dibenzoyl-2,3-dihydroxybutanedioate
PubChem CID66800362
Molecular FormulaC38H50N4O8
Molecular Weight690.84 g/mol
Exact Mass690.36
IUPAC Namebis[(4aS,8aR)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl] 2,3-dibenzoyl-2,3-dihydroxybutanedioate
SMILESCC1(C)CN[C@H]2CCCC[C@H]2N1OC(=O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)ON1[C@@H]2CCCC[C@@H]2NCC1(C)C)C(=O)c1ccccc1
InChIInChI=1S/C38H50N4O8/c1-35(2)23-39-27-19-11-13-21-29(27)41(35)49-33(45)37(47,31(43)25-15-7-5-8-16-25)38(48,32(44)26-17-9-6-10-18-26)34(46)50-42-30-22-14-12-20-28(30)40-24-36(42,3)4/h5-10,15-18,27-30,39-40,47-48H,11-14,19-24H2,1-4H3/t27-,28-,29+,30+,37?,38?/m0/s1
InChIKeyMSYCOKSDDHQZFW-KHARHWRCSA-N
XLogP3.12
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.84
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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 bis[(4aS,8aR)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl] 2,3-dibenzoyl-2,3-dihydroxybutanedioate?
The IUPAC name of bis[(4aS,8aR)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl] 2,3-dibenzoyl-2,3-dihydroxybutanedioate (CID 66800362) is bis[(4aS,8aR)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl] 2,3-dibenzoyl-2,3-dihydroxybutanedioate.
What is the SMILES notation for bis[(4aS,8aR)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl] 2,3-dibenzoyl-2,3-dihydroxybutanedioate?
The canonical SMILES for bis[(4aS,8aR)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl] 2,3-dibenzoyl-2,3-dihydroxybutanedioate is CC1(C)CN[C@H]2CCCC[C@H]2N1OC(=O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)ON1[C@@H]2CCCC[C@@H]2NCC1(C)C)C(=O)c1ccccc1.
What is the InChIKey of bis[(4aS,8aR)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl] 2,3-dibenzoyl-2,3-dihydroxybutanedioate?
The InChIKey is MSYCOKSDDHQZFW-KHARHWRCSA-N. The full InChI is InChI=1S/C38H50N4O8/c1-35(2)23-39-27-19-11-13-21-29(27)41(35)49-33(45)37(47,31(43)25-15-7-5-8-16-25)38(48,32(44)26-17-9-6-10-18-26)34(46)50-42-30-22-14-12-20-28(30)40-24-36(42,3)4/h5-10,15-18,27-30,39-40,47-48H,11-14,19-24H2,1-4H3/t27-,28-,29+,30+,37?,38?/m0/s1.
What are the key properties of bis[(4aS,8aR)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl] 2,3-dibenzoyl-2,3-dihydroxybutanedioate?
bis[(4aS,8aR)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl] 2,3-dibenzoyl-2,3-dihydroxybutanedioate has a molecular weight of 690.84 g/mol, XLogP of 3.12, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4aS,8aR)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl] 2,3-dibenzoyl-2,3-dihydroxybutanedioate is sourced from PubChem (CID 66800362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).