VI1

(1R,2R)-2-{[3-(methoxycarbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid

Created: 2023-09-12
Last modified:  2024-04-24

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count2
Bond Count56
Aromatic Bond Count5
2D diagram of VI1
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Chemical Component Summary

Name(1R,2R)-2-{[3-(methoxycarbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid
Systematic Name (OpenEye OEToolkits)(1~{R},2~{R})-2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
FormulaC20 H27 N O5 S
Molecular Weight393.497
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C1CCCCC1C(=O)Nc1sc2CCCCCCc2c1C(=O)OC
SMILESCACTVS3.385COC(=O)c1c2CCCCCCc2sc1NC(=O)[CH]3CCCC[CH]3C(O)=O
SMILESOpenEye OEToolkits2.0.7COC(=O)c1c2c(sc1NC(=O)C3CCCCC3C(=O)O)CCCCCC2
Canonical SMILESCACTVS3.385 COC(=O)c1c2CCCCCCc2sc1NC(=O)[C@@H]3CCCC[C@H]3C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 COC(=O)c1c2c(sc1NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)CCCCCC2
InChIInChI1.06 InChI=1S/C20H27NO5S/c1-26-20(25)16-14-10-4-2-3-5-11-15(14)27-18(16)21-17(22)12-8-6-7-9-13(12)19(23)24/h12-13H,2-11H2,1H3,(H,21,22)(H,23,24)/t12-,13-/m1/s1
InChIKeyInChI1.06 FLTXXOCJBMXERF-CHWSQXEVSA-N

Related Resource References

Resource NameReference
PubChem 1358501