oxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

C26H44N2O7S — CID 140684313

IUPACoxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CCC(OCCS(C)(=O)=O)CC3)CC2N(C(=O)OC2CCOCC2)C[C@@H]1C
InChIInChI=1S/C26H44N2O7S/c1-18-17-27(26(30)35-23-10-12-33-13-11-23)25-16-21(6-9-24(25)28(18)19(2)29)20-4-7-22(8-5-20)34-14-15-36(3,31)32/h18,20-25H,4-17H2,1-3H3/t18-,20?,21?,22?,24?,25?/m0/s1
InChIKeyGAJTZYNTOBWFOT-JKXBWKPASA-N
MW528.71 g/mol
LogP3.01
Rot. Bonds6

About oxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

oxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 140684313) has the molecular formula C26H44N2O7S and a molecular weight of 528.71 g/mol. Its IUPAC name is oxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID140684313
Molecular FormulaC26H44N2O7S
Molecular Weight528.71 g/mol
Exact Mass528.29
IUPAC Nameoxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CCC(OCCS(C)(=O)=O)CC3)CC2N(C(=O)OC2CCOCC2)C[C@@H]1C
InChIInChI=1S/C26H44N2O7S/c1-18-17-27(26(30)35-23-10-12-33-13-11-23)25-16-21(6-9-24(25)28(18)19(2)29)20-4-7-22(8-5-20)34-14-15-36(3,31)32/h18,20-25H,4-17H2,1-3H3/t18-,20?,21?,22?,24?,25?/m0/s1
InChIKeyGAJTZYNTOBWFOT-JKXBWKPASA-N
XLogP3.01
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.71
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze oxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of oxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 140684313) is oxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.
What is the SMILES notation for oxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for oxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is CC(=O)N1C2CCC(C3CCC(OCCS(C)(=O)=O)CC3)CC2N(C(=O)OC2CCOCC2)C[C@@H]1C.
What is the InChIKey of oxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is GAJTZYNTOBWFOT-JKXBWKPASA-N. The full InChI is InChI=1S/C26H44N2O7S/c1-18-17-27(26(30)35-23-10-12-33-13-11-23)25-16-21(6-9-24(25)28(18)19(2)29)20-4-7-22(8-5-20)34-14-15-36(3,31)32/h18,20-25H,4-17H2,1-3H3/t18-,20?,21?,22?,24?,25?/m0/s1.
What are the key properties of oxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
oxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 528.71 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 140684313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).