(2-methoxycyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

C26H44N2O6S — CID 118080535

IUPAC(2-methoxycyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCOC1CCCCC1OC(=O)N1C[C@H](C)N(C(C)=O)C2CCC(C3CCC(S(C)(=O)=O)CC3)CC21
InChIInChI=1S/C26H44N2O6S/c1-17-16-27(26(30)34-25-8-6-5-7-24(25)33-3)23-15-20(11-14-22(23)28(17)18(2)29)19-9-12-21(13-10-19)35(4,31)32/h17,19-25H,5-16H2,1-4H3/t17-,19?,20?,21?,22?,23?,24?,25?/m0/s1
InChIKeyCQCMBIAQMLKHTF-JZBJHPQTSA-N
MW512.71 g/mol
LogP3.77
Rot. Bonds4

About (2-methoxycyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

(2-methoxycyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 118080535) has the molecular formula C26H44N2O6S and a molecular weight of 512.71 g/mol. Its IUPAC name is (2-methoxycyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name(2-methoxycyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID118080535
Molecular FormulaC26H44N2O6S
Molecular Weight512.71 g/mol
Exact Mass512.29
IUPAC Name(2-methoxycyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCOC1CCCCC1OC(=O)N1C[C@H](C)N(C(C)=O)C2CCC(C3CCC(S(C)(=O)=O)CC3)CC21
InChIInChI=1S/C26H44N2O6S/c1-17-16-27(26(30)34-25-8-6-5-7-24(25)33-3)23-15-20(11-14-22(23)28(17)18(2)29)19-9-12-21(13-10-19)35(4,31)32/h17,19-25H,5-16H2,1-4H3/t17-,19?,20?,21?,22?,23?,24?,25?/m0/s1
InChIKeyCQCMBIAQMLKHTF-JZBJHPQTSA-N
XLogP3.77
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.71
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2-methoxycyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-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 (2-methoxycyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of (2-methoxycyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 118080535) is (2-methoxycyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.
What is the SMILES notation for (2-methoxycyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for (2-methoxycyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is COC1CCCCC1OC(=O)N1C[C@H](C)N(C(C)=O)C2CCC(C3CCC(S(C)(=O)=O)CC3)CC21.
What is the InChIKey of (2-methoxycyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is CQCMBIAQMLKHTF-JZBJHPQTSA-N. The full InChI is InChI=1S/C26H44N2O6S/c1-17-16-27(26(30)34-25-8-6-5-7-24(25)33-3)23-15-20(11-14-22(23)28(17)18(2)29)19-9-12-21(13-10-19)35(4,31)32/h17,19-25H,5-16H2,1-4H3/t17-,19?,20?,21?,22?,23?,24?,25?/m0/s1.
What are the key properties of (2-methoxycyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
(2-methoxycyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 512.71 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxycyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118080535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).